ChemSpider 2D Image | DG2900000 | C8H9NO2

DG2900000

  • Molecular FormulaC8H9NO2
  • Average mass151.163 Da
  • Monoisotopic mass151.063324 Da
  • ChemSpider ID11585

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

210-598-7 [EINECS]
4-Aminobenzoate de méthyle [French] [ACD/IUPAC Name]
619-45-4 [RN]
Benzoic acid, 4-amino-, methyl ester [ACD/Index Name]
DG2900000
Methy-4-amino-benzoic acid
Methyl 4-aminobenzoate [ACD/IUPAC Name]
Methyl-4-aminobenzoat [German] [ACD/IUPAC Name]
Methyl-4-aminobenzolcarboxylat
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06990_FLUKA [DBID]
274186_ALDRICH [DBID]
AE-848/32195053 [DBID]
AI3-02437 [DBID]
AIDS020047 [DBID]
AIDS-020047 [DBID]
BRN 0775913 [DBID]
CCRIS 4693 [DBID]
ghl.PDMitscherleg0.22 [DBID]
NSC 3783 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A11715
      36/37/38 Alfa Aesar A11715
      H315-H319-H335 Alfa Aesar A11715
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11715
      Warning Alfa Aesar A11715
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11715
  • Gas Chromatography

    • Retention Index (Kovats):

      1372 (estimated with error: 89) NIST Spectra mainlib_374474, replib_4757, replib_65114, replib_231831

    • Retention Index (Normal Alkane):

      1546 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 619454; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1509 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 619454; Active phase: JXR; Data type: Normal alkane RI; Authors: von Buchi, J.; Lorini, V.; Perlia, X., Gaschromatographische Untersuchung einiger homologer Reihen von Lokalanaesthetica, Pharm. Acta Helv., 47(65), 1972, 377-393.) NIST Spectra nist ri
      1511 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 619454; Active phase: JXR; Data type: Normal alkane RI; Authors: von Buchi, J.; Lorini, V.; Perlia, X., Gaschromatographische Untersuchung einiger homologer Reihen von Lokalanaesthetica, Pharm. Acta Helv., 47(65), 1972, 377-393.) NIST Spectra nist ri

    • Retention Index (Linear):

      1529 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 619454; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 299.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 154.9±17.4 °C
Index of Refraction: 1.566
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.88
ACD/KOC (pH 5.5): 152.51
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.89
ACD/KOC (pH 7.4): 152.65
Polar Surface Area: 52 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 129.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.31
    Log Kow (Exper. database match) =  1.37
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00193  (Modified Grain method)
    MP  (exp database):  110-111 deg C
    Subcooled liquid VP: 0.0132 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5070
       log Kow used: 1.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3820 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5709 mg/L
    Wat Sol (Exper. database match) =  3820.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   7.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (exp database)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8704  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7502  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4817
   Biowin6 (MITI Non-Linear Model):   0.4704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2688
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 7.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.000916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8020 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.98
      Log Koc:  1.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.540E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.648  years  
  Kb Half-Life at pH 7:      86.475  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.355 (BCF = 2.264)
       log Kow used: 1.37 (expkow database)

 Volatilization from Water:
    Henry LC:  7.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.741E+004  hours   (4059 days)
    Half-Life from Model Lake : 1.063E+006  hours   (4.428E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.133           7.38         1000       
   Water     32.1            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 578 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.31
    Log Kow (Exper. database match) =  1.37
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00193  (Modified Grain method)
    MP  (exp database):  110-111 deg C
    Subcooled liquid VP: 0.0132 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5070
       log Kow used: 1.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3820 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5709 mg/L
    Wat Sol (Exper. database match) =  3820.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   7.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (exp database)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8704  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7502  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4817
   Biowin6 (MITI Non-Linear Model):   0.4704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2688
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 7.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.000916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8020 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.98
      Log Koc:  1.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.540E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.648  years  
  Kb Half-Life at pH 7:      86.475  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.355 (BCF = 2.264)
       log Kow used: 1.37 (expkow database)

 Volatilization from Water:
    Henry LC:  7.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.741E+004  hours   (4059 days)
    Half-Life from Model Lake : 1.063E+006  hours   (4.428E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.133           7.38         1000       
   Water     32.1            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 578 hr

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