ChemSpider 2D Image | N-(4-Methylphenyl)anthranilic acid | C14H13NO2

N-(4-Methylphenyl)anthranilic acid

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID134108

More details:

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

16524-23-5 [RN]
2-[(4-Methylphenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 2-[(4-méthylphényl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(4-methylphenyl)amino]- [ACD/Index Name]
N-(4-Methylphenyl)anthranilic acid
[16524-23-5] [RN]
2-((4-Methylphenyl)amino)benzoic acid
2-(p-Tolylamino)benzoic acid
2-[(4-METHYLPHENYL)AMINO]BENZOICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0648731 [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: 401.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 196.7±24.0 °C
Index of Refraction: 1.652
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 68.59
ACD/KOC (pH 5.5): 264.89
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 9.61
Polar Surface Area: 49 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 184.3±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    Subcooled liquid VP: 1.78E-005 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):  2.869
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1667 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 :   2.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -9.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6371
   Biowin2 (Non-Linear Model)     :   0.7056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3625
   Biowin6 (MITI Non-Linear Model):   0.1753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3114
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 13.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  13.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6560 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): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.3
      Log Koc:  2.437 

 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: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.788E+007  hours   (1.578E+006 days)
    Half-Life from Model Lake : 4.132E+008  hours   (1.722E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000161        1.28         1000       
   Water     9.3             900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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