ChemSpider 2D Image | 5-Chloro-2-[(diphenylacetyl)amino]benzoic acid | C21H16ClNO3

5-Chloro-2-[(diphenylacetyl)amino]benzoic acid

  • Molecular FormulaC21H16ClNO3
  • Average mass365.810 Da
  • Monoisotopic mass365.081879 Da
  • ChemSpider ID1146171

More details:

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

5-Chlor-2-[(diphenylacetyl)amino]benzoesäure [German] [ACD/IUPAC Name]
5-Chloro-2-[(diphenylacetyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 5-chloro-2-[(2,2-diphénylacétyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-[(2,2-diphenylacetyl)amino]- [ACD/Index Name]
355403-12-2 [RN]
5-chloro-2-(2,2-diphenylacetamido)benzoic acid
5-chloro-2-[(2,2-diphenylacetyl)amino]benzoic acid
5-Chloro-2-diphenylacetylamino-benzoic acid
benzoic acid, 5-chloro-2-[(diphenylacetyl)amino]-

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

BIM-0045112.P001 [DBID]
CBMicro_045161 [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: 600.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 317.0±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 61.43
    ACD/KOC (pH 5.5): 148.36
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 9.12
    ACD/KOC (pH 7.4): 22.02
    Polar Surface Area: 66 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 271.5±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-012  (Modified Grain method)
    Subcooled liquid VP: 4.89E-010 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):  0.03892
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29887 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 :   6.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -13.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0888
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1870  (months      )
   Biowin4 (Primary Survey Model) :   3.3090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2307
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7541
 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):  6.52E-008 Pa (4.89E-010 mm Hg)
  Log Koa (Koawin est  ): 19.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46 
       Octanol/air (Koa) model:  9.55E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5692 E-12 cm3/molecule-sec
      Half-Life =     0.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9153
      Log Koc:  3.962 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+012  hours   (7.777E+010 days)
    Half-Life from Model Lake : 2.036E+013  hours   (8.483E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       4.69e-006       20.4         1000       
   Water     2.44            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 5.19e+003 hr

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