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ChemSpider 2D Image | 4-[(2-Biphenylylcarbonyl)amino]benzoic acid | C20H15NO3

4-[(2-Biphenylylcarbonyl)amino]benzoic acid

  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID8718893

More details:

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

168626-74-2 [RN]
4-([1,1'-Biphenyl]-2-ylcarboxamido)benzoic acid
4-[(2-Biphenylylcarbonyl)amino]benzoesäure [German] [ACD/IUPAC Name]
4-[(2-Biphenylylcarbonyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 4-[(2-biphénylylcarbonyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[([1,1'-biphenyl]-2-ylcarbonyl)amino]- [ACD/Index Name]
[168626-74-2] [RN]
4-([1,1'-biphenyl]-2-carboxamido)benzoic acid
4-(2-Phenylbenzamido)benzoic acid
4-[([1,1'-biphenyl]-2-ylcarbonyl)amino]Benzoic acid
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 474.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.8±26.8 °C
Index of Refraction: 1.674
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 50.90
ACD/KOC (pH 5.5): 244.13
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 6.80
Polar Surface Area: 66 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 246.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-012  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  1.89
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16665 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 :   1.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.793E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3785
   Biowin6 (MITI Non-Linear Model):   0.1489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4886
 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):  1.13E-007 Pa (8.46E-010 mm Hg)
  Log Koa (Koawin est  ): 17.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.6 
       Octanol/air (Koa) model:  7.11E+004 
   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 =  11.5927 E-12 cm3/molecule-sec
      Half-Life =     0.923 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1226
      Log Koc:  3.089 

 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: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.519E+011  hours   (2.299E+010 days)
    Half-Life from Model Lake :  6.02E+012  hours   (2.508E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       2.23e-005       22.1         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.51            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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