ChemSpider 2D Image | 3-(benzylcarbamoyl)propanoic acid | C11H13NO3

3-(benzylcarbamoyl)propanoic acid

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID603909

More details:

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

3-(benzylcarbamoyl)propanoic acid
4-(Benzylamino)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(Benzylamino)-4-oxobutansäure [German] [ACD/IUPAC Name]
64984-60-7 [RN]
Acide 4-(benzylamino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[(phenylmethyl)amino]- [ACD/Index Name]
[64984-60-7] [RN]
3-[N-benzylcarbamoyl]propanoic acid
4-(benzylamino)-4-oxobutanoicacid
4-oxo-4-[(phenylmethyl)amino]butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

81546_FLUKA [DBID]
81547_FLUKA [DBID]
81548_FLUKA [DBID]
AG-690/09407047 [DBID]
CBDivE_011733 [DBID]
ChemDiv3_000770 [DBID]
MFCD00449649 [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: 483.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 246.1±26.8 °C
    Index of Refraction: 1.550
    Molar Refractivity: 54.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.56
    ACD/LogD (pH 7.4): -2.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 172.3±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 4.34E-006 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):  9064
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.182E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -12.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0598
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0736  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1446  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4876
   Biowin6 (MITI Non-Linear Model):   0.4747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2407
 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):  0.000579 Pa (4.34E-006 mm Hg)
  Log Koa (Koawin est  ): 12.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  1.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2880 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.94
      Log Koc:  1.755 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.3E+010  hours   (1.792E+009 days)
    Half-Life from Model Lake : 4.691E+011  hours   (1.955E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.55e-007       14           1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr

    Click to predict properties on the Chemicalize site


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