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

Ethyl 2-[(2-phenylbutanoyl)amino]benzoate

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID2161141

More details:

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

2-[(2-Phénylbutanoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(1-oxo-2-phenylbutyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(2-phenylbutanoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-2-[(2-phenylbutanoyl)amino]benzoat [German] [ACD/IUPAC Name]
2-(2-Phenyl-butyrylamino)-benzoic acid ethyl ester
346727-31-9 [RN]
6126-49-4 [RN]
AC1MF0BI
AGN-PC-0JXE8V
BBL026069
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12572262 [DBID]
BIM-0024538.P001 [DBID]
CBMicro_024503 [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: 497.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.9±26.8 °C
    Index of Refraction: 1.583
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1012.17
    ACD/KOC (pH 5.5): 4929.02
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1012.17
    ACD/KOC (pH 7.4): 4929.02
    Polar Surface Area: 55 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 271.4±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.7858
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8692 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]:  1.559E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -9.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.343
      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)    :   0.4200
   Biowin6 (MITI Non-Linear Model):   0.2911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3892
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  54.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9010 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4620
      Log Koc:  3.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.021 (BCF = 1050)
       log Kow used: 4.83 (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:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.00035         16.1         1000       
   Water     8.9             900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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