ChemSpider 2D Image | Ethyl 3-[(4-phenylbutanoyl)amino]benzoate | C19H21NO3

Ethyl 3-[(4-phenylbutanoyl)amino]benzoate

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID735676

More details:

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

3-[(4-Phénylbutanoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
432532-89-3 [RN]
Benzoic acid, 3-[(1-oxo-4-phenylbutyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-[(1-oxo-4-phenylbutyl)amino]benzoate
Ethyl 3-[(4-phenylbutanoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-3-[(4-phenylbutanoyl)amino]benzoat [German] [ACD/IUPAC Name]
3-(4-Phenyl-butyrylamino)-benzoic acid ethyl ester
AC1LHQ47
AGN-PC-0JWVIK
AKOS003283942
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41025191 [DBID]
ZINC00372468 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 511.9±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.4±28.2 °C
    Index of Refraction: 1.585
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 626.36
    ACD/KOC (pH 5.5): 3496.00
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 626.37
    ACD/KOC (pH 7.4): 3496.00
    Polar Surface Area: 55 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 270.6±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-007 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):  1.478
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.740E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -9.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1664
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4231
   Biowin6 (MITI Non-Linear Model):   0.2959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3240
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  25.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8038 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4721
      Log Koc:  3.674 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.963  days   
  Kb Half-Life at pH 7:       2.107  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.774 (BCF = 593.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+008  hours   (5.732E+006 days)
    Half-Life from Model Lake : 1.501E+009  hours   (6.253E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000547        16.2         1000       
   Water     9.99            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.66            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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