ChemSpider 2D Image | 4-(Benzoylamino)butanoic acid | C11H13NO3

4-(Benzoylamino)butanoic acid

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID34060

More details:

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

35340-63-7 [RN]
4-(Benzoylamino)butanoic acid [ACD/IUPAC Name]
4-(Benzoylamino)butansäure [German] [ACD/IUPAC Name]
Acide 4-(benzoylamino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-(benzoylamino)- [ACD/Index Name]
[35340-63-7] [RN]
4-(benzoylamino)butanoic acid|butanoic acid, 4-(benzoylamino)-
4-(PHENYLFORMAMIDO)BUTANOIC ACID
4-[(phenylcarbonyl)amino]butanoic acid
4-09-00-00799 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00288087 [DBID]
BRN 1877942 [DBID]
DF 470 [DBID]
UPCMLD00WMAL382 [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: 484.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 246.7±24.0 °C
    Index of Refraction: 1.549
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.64
    ACD/LogD (pH 7.4): -1.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 173.9±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) =  1.44

 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):  2364
       log Kow used: 1.44 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.3e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18080 mg/L
    Wat Sol (Exper. database match) =  13000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -11.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.024
      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)    :   0.5928
   Biowin6 (MITI Non-Linear Model):   0.6113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2740
 Ready Biodegradability Prediction:   YES

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  ): 13.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  2.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7823 E-12 cm3/molecule-sec
      Half-Life =     0.724 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.683 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    :  23.75
      Log Koc:  1.376 

 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: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+010  hours   (5.513E+008 days)
    Half-Life from Model Lake : 1.443E+011  hours   (6.014E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.67e-006       17.4         1000       
   Water     29.9            360          1000       
   Soil      70              720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 646 hr

    Click to predict properties on the Chemicalize site


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