ChemSpider 2D Image | 2-{[(4-Chlorophenyl)(phenyl)methyl]amino}benzoic acid | C20H16ClNO2

2-{[(4-Chlorophenyl)(phenyl)methyl]amino}benzoic acid

  • Molecular FormulaC20H16ClNO2
  • Average mass337.799 Da
  • Monoisotopic mass337.086945 Da
  • ChemSpider ID137309

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

2-{[(4-Chlorophenyl)(phenyl)methyl]amino}benzoic acid [ACD/IUPAC Name]
2-{[(4-Chlorphenyl)(phenyl)methyl]amino}benzoesäure [German] [ACD/IUPAC Name]
Acide 2-{[(4-chlorophényl)(phényl)méthyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(4-chlorophenyl)phenylmethyl]amino]- [ACD/Index Name]
2-(((4-chlorophenyl)(phenyl)methyl)amino)benzoic acid
2-[[(4-chlorophenyl)-phenylmethyl]amino]benzoic acid
2-[[(4-chlorophenyl)-phenyl-methyl]amino]benzoic acid
2-{[(4-chlorophenyl)phenylmethyl]amino}benzoic acid
2-{[(4-Chloro-phenyl)-phenyl-methyl]-amino}-benzoic acid
72417-82-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3768/0159827 [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: 506.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 260.2±28.7 °C
    Index of Refraction: 1.672
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 510.07
    ACD/KOC (pH 5.5): 1110.42
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 18.64
    ACD/KOC (pH 7.4): 40.57
    Polar Surface Area: 49 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 257.9±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-010  (Modified Grain method)
    Subcooled liquid VP: 7.7E-008 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):  0.03703
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01478 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 :   4.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -10.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4755
   Biowin2 (Non-Linear Model)     :   0.1840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2210  (months      )
   Biowin4 (Primary Survey Model) :   3.0993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0297
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5678
 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):  1.03E-005 Pa (7.7E-008 mm Hg)
  Log Koa (Koawin est  ): 16.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  2.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6335 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.46E+004
      Log Koc:  4.164 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.65E+009  hours   (1.104E+008 days)
    Half-Life from Model Lake : 2.891E+010  hours   (1.205E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       1.66e-005       6.32         1000       
   Water     1.99            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  50.4            1.3e+004     0          
     Persistence Time: 5.52e+003 hr

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