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ChemSpider 2D Image | N-(3-Aminophenyl)-2,4-dichlorobenzamide | C13H10Cl2N2O

N-(3-Aminophenyl)-2,4-dichlorobenzamide

  • Molecular FormulaC13H10Cl2N2O
  • Average mass281.137 Da
  • Monoisotopic mass280.017029 Da
  • ChemSpider ID629488

More details:

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

293737-92-5 [RN]
Benzamide, N-(3-aminophenyl)-2,4-dichloro- [ACD/Index Name]
N-(3-Aminophenyl)-2,4-dichlorbenzamid [German] [ACD/IUPAC Name]
N-(3-Aminophenyl)-2,4-dichlorobenzamide [ACD/IUPAC Name]
N-(3-Aminophényl)-2,4-dichlorobenzamide [French] [ACD/IUPAC Name]
MFCD09047850 [MDL number]
N-(3-aminophenyl)(2,4-dichlorophenyl)carboxamide
VS-00517

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

MFCD00852738 [DBID]
ZINC00123091 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 385.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.2±27.9 °C
    Index of Refraction: 1.696
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 83.40
    ACD/KOC (pH 5.5): 814.41
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.45
    ACD/KOC (pH 7.4): 854.00
    Polar Surface Area: 55 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 194.5±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-009  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  37.57
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.110E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2253
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9755  (months      )
   Biowin4 (Primary Survey Model) :   3.2085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0855
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4822
 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):  4.04E-005 Pa (3.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0743 
       Octanol/air (Koa) model:  29.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.728 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 1.665 (BCF = 46.28)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.142E+009  hours   (1.726E+008 days)
    Half-Life from Model Lake : 4.519E+010  hours   (1.883E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       5.69e-006       1.28         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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