ChemSpider 2D Image | 2-Amino-N-(3-chloro-4-methylphenyl)benzamide | C14H13ClN2O

2-Amino-N-(3-chloro-4-methylphenyl)benzamide

  • Molecular FormulaC14H13ClN2O
  • Average mass260.719 Da
  • Monoisotopic mass260.071655 Da
  • ChemSpider ID583639

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

2-Amino-N-(3-chlor-4-methylphenyl)benzamid [German] [ACD/IUPAC Name]
2-Amino-N-(3-chloro-4-methylphenyl)benzamide [ACD/IUPAC Name]
2-Amino-N-(3-chloro-4-méthylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-amino-N-(3-chloro-4-methylphenyl)- [ACD/Index Name]
MFCD02334761 [MDL number]
(2-aminophenyl)-N-(3-chloro-4-methylphenyl)carboxamide
1827634-91-2 [RN]
2-Amino-N-(3-chloro-4-methyl-phenyl)-benzamide
330646-47-4 [RN]
AC1LDNNE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00031322 [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: 350.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 165.8±27.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 74.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 244.70
    ACD/KOC (pH 5.5): 1783.99
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 244.71
    ACD/KOC (pH 7.4): 1784.04
    Polar Surface Area: 55 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 198.8±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-009  (Modified Grain method)
    Subcooled liquid VP: 4.55E-007 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):  9.74
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8182 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.001E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -10.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4721
   Biowin2 (Non-Linear Model)     :   0.2062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1524  (months      )
   Biowin4 (Primary Survey Model) :   3.3348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0106
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4517
 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):  6.07E-005 Pa (4.55E-007 mm Hg)
  Log Koa (Koawin est  ): 14.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0495 
       Octanol/air (Koa) model:  132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.641 
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9729 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1607
      Log Koc:  3.206 

 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 = 2.298 (BCF = 198.8)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.678E+009  hours   (1.116E+008 days)
    Half-Life from Model Lake : 2.922E+010  hours   (1.217E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       5.76e-006       2.36         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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