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ChemSpider 2D Image | 2-Ethoxyethyl 4-aminobenzoate | C11H15NO3

2-Ethoxyethyl 4-aminobenzoate

  • Molecular FormulaC11H15NO3
  • Average mass209.242 Da
  • Monoisotopic mass209.105194 Da
  • ChemSpider ID1273919

More details:

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

2-Ethoxyethyl 4-aminobenzoate [ACD/IUPAC Name]
2-Ethoxyethyl-4-aminobenzoat [German] [ACD/IUPAC Name]
4-Aminobenzoate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
Ethanol, 2-ethoxy-, 4-aminobenzoate [ACD/Index Name]
37460-41-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

ZINC01771478 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 149.4±17.3 °C
Index of Refraction: 1.537
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.58
ACD/KOC (pH 5.5): 188.30
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.59
ACD/KOC (pH 7.4): 188.41
Polar Surface Area: 62 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 185.5±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00012  (Modified Grain method)
    Subcooled liquid VP: 0.000542 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):  1961
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3641.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-010  atm-m3/mole
   Group Method:   2.13E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -7.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2410
   Biowin2 (Non-Linear Model)     :   0.2280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4587
   Biowin6 (MITI Non-Linear Model):   0.3512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0895
 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):  0.0723 Pa (0.000542 mm Hg)
  Log Koa (Koawin est  ): 9.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E-005 
       Octanol/air (Koa) model:  0.000785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0015 
       Mackay model           :  0.00331 
       Octanol/air (Koa) model:  0.0591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8178 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.21
      Log Koc:  1.121 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.225E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.203  years  
  Kb Half-Life at pH 7:      42.033  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.473 (BCF = 2.971)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.976E+007  hours   (1.657E+006 days)
    Half-Life from Model Lake : 4.338E+008  hours   (1.807E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000243        5.15         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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