ChemSpider 2D Image | N-Benzylacetamide | C9H11NO

N-Benzylacetamide

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID11016

More details:

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

588-46-5 [RN]
Acetamide, N-(phenylmethyl)- [ACD/Index Name]
N-Benzylacetamid [German] [ACD/IUPAC Name]
N-Benzylacetamide [ACD/IUPAC Name]
N-Benzylacétamide [French] [ACD/IUPAC Name]
209-619-2 [EINECS]
4-12-00-02230 [Beilstein]
98%
Acetamide, N- (phenylmethyl)-
Acetamide, N-benzyl-
More...

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

AI3-23211 [DBID]
BRN 1817692 [DBID]
NSC 8065 [DBID]
NSC8065 [DBID]
QA-3883 [DBID]
ZINC00061519 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1393 (estimated with error: 83) NIST Spectra mainlib_232012, replib_65216, replib_187101
      1410 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 300 C; End time: 8 min; Start time: 3 min; CAS no: 588465; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Staack, R.F.; Fritschi, G.; Maurer, H.H., Studies on the metabolism and toxicological detection of the new designer drug N-benzylpiperazine in urine using gas chromatography-mass spectrometry, J. Chromatogr. B, 773, 2002, 35-46.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 334.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 194.5±7.0 °C
Index of Refraction: 1.521
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.43
ACD/KOC (pH 5.5): 84.14
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.43
ACD/KOC (pH 7.4): 84.14
Polar Surface Area: 29 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 144.7±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) =  1.01
    Log Kow (Exper. database match) =  0.95
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000406  (Modified Grain method)
    MP  (exp database):  61 deg C
    BP  (exp database):  157 @ 2 mm Hg deg C
    Subcooled liquid VP: 0.000878 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):  1.181e+004
       log Kow used: 0.95 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17318 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.748E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (exp database)
  Log Kaw used:  -7.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0148
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8373  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8428  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3807
   Biowin6 (MITI Non-Linear Model):   0.4013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0777
 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):  0.117 Pa (0.000878 mm Hg)
  Log Koa (Koawin est  ): 8.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  2.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000925 
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.00216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2765 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316
      Log Koc:  2.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (expkow database)

 Volatilization from Water:
    Henry LC:  1.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.612E+005  hours   (1.505E+004 days)
    Half-Life from Model Lake :  3.94E+006  hours   (1.642E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0436          18           1000       
   Water     35.2            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 598 hr

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