ChemSpider 2D Image | 2-Anilino-6-(benzoylamino)benzoic acid | C20H16N2O3

2-Anilino-6-(benzoylamino)benzoic acid

  • Molecular FormulaC20H16N2O3
  • Average mass332.353 Da
  • Monoisotopic mass332.116089 Da
  • ChemSpider ID34004

More details:

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

2-Anilino-6-(benzoylamino)benzoesäure [German] [ACD/IUPAC Name]
2-Anilino-6-(benzoylamino)benzoic acid [ACD/IUPAC Name]
Acide 2-anilino-6-(benzoylamino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(benzoylamino)-6-(phenylamino)- [ACD/Index Name]
2-(Benzoylamino)-6-(phenylamino)benzoic acid
2-Anilino-6-benzamidobenzoic acid
35118-88-8 [RN]
Benzoic acid, 2-anilino-6-benzamido-
F 1
F 1 (analgesic)
More...

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

BRN 2166271 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 445.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 223.1±27.3 °C
Index of Refraction: 1.716
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 39.31
ACD/KOC (pH 5.5): 110.14
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 5.45
ACD/KOC (pH 7.4): 15.26
Polar Surface Area: 78 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 246.9±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-012  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  2.335
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1211 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 :   4.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -15.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9988
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4074  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1761
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5483
 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):  7.17E-008 Pa (5.38E-010 mm Hg)
  Log Koa (Koawin est  ): 19.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.8 
       Octanol/air (Koa) model:  1.69E+007 
   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 = 200.5200 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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    :  2262
      Log Koc:  3.354 

 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: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+014  hours   (9.285E+012 days)
    Half-Life from Model Lake : 2.431E+015  hours   (1.013E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       9.24e-008       1.28         1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement