ChemSpider 2D Image | 3-[(4-BENZOYLPHENYL)CARBAMOYL]PROPANOIC ACID | C17H15NO4

3-[(4-BENZOYLPHENYL)CARBAMOYL]PROPANOIC ACID

  • Molecular FormulaC17H15NO4
  • Average mass297.305 Da
  • Monoisotopic mass297.100098 Da
  • ChemSpider ID630159

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

3-[(4-BENZOYLPHENYL)CARBAMOYL]PROPANOIC ACID
306325-08-6 [RN]
4-[(4-Benzoylphenyl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(4-Benzoylphenyl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(4-benzoylphényl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(4-benzoylphenyl)amino]-4-oxo- [ACD/Index Name]
3-(N-[4-(PHENYLCARBONYL)PHENYL]CARBAMOYL)PROPANOIC ACID
3-{N-[4-(phenylcarbonyl)phenyl]carbamoyl}propanoic acid
4-((4-benzoylphenyl)amino)-4-oxobutanoic acid
4-(4-benzoylanilino)-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/10003064 [DBID]
BAS 00530166 [DBID]
MFCD00566705 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 583.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 306.8±25.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 2.91
    ACD/KOC (pH 5.5): 40.68
    ACD/LogD (pH 7.4): -0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 228.3±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-011  (Modified Grain method)
    Subcooled liquid VP: 9.37E-009 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):  249.7
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1924.2 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 :   2.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -15.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0238
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8521  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4260
   Biowin6 (MITI Non-Linear Model):   0.2204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5256
 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):  1.25E-006 Pa (9.37E-009 mm Hg)
  Log Koa (Koawin est  ): 17.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  2.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2098 E-12 cm3/molecule-sec
      Half-Life =     0.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.72
      Log Koc:  1.650 

 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: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.589E+013  hours   (1.912E+012 days)
    Half-Life from Model Lake : 5.006E+014  hours   (2.086E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       5.88e-008       14.9         1000       
   Water     22.8            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.0804          3.24e+003    0          
     Persistence Time: 710 hr

    Click to predict properties on the Chemicalize site


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