ChemSpider 2D Image | 2-chloro-N-(2-{4-nitroanilino}ethyl)benzamide | C15H14ClN3O3

2-chloro-N-(2-{4-nitroanilino}ethyl)benzamide

  • Molecular FormulaC15H14ClN3O3
  • Average mass319.743 Da
  • Monoisotopic mass319.072357 Da
  • ChemSpider ID2131336

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

2-Chlor-N-{2-[(4-nitrophenyl)amino]ethyl}benzamid [German] [ACD/IUPAC Name]
2-chloro-N-(2-{4-nitroanilino}ethyl)benzamide
2-Chloro-N-{2-[(4-nitrophenyl)amino]ethyl}benzamide [ACD/IUPAC Name]
2-Chloro-N-{2-[(4-nitrophényl)amino]éthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[2-[(4-nitrophenyl)amino]ethyl]- [ACD/Index Name]
(2-chlorophenyl)-N-{2-[(4-nitrophenyl)amino]ethyl}carboxamide
2-chloro-N-[2-(4-nitroanilino)ethyl]benzamide
2-Chloro-N-[2-(4-nitro-phenylamino)-ethyl]-benzamide
327050-57-7 [RN]
5612-76-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1339/0060441 [DBID]
BAS 00791276 [DBID]
ZINC04117075 [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: 563.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.5±28.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.38
    ACD/KOC (pH 5.5): 936.02
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.38
    ACD/KOC (pH 7.4): 936.03
    Polar Surface Area: 87 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 233.9±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-010  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  9.162
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8016 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0843
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9272  (months      )
   Biowin4 (Primary Survey Model) :   3.2097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2870
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3374
 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):  4.17E-006 Pa (3.13E-008 mm Hg)
  Log Koa (Koawin est  ): 16.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  1.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4759 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2452
      Log Koc:  3.389 

 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 = 2.015 (BCF = 103.5)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.784E+011  hours   (4.077E+010 days)
    Half-Life from Model Lake : 1.067E+013  hours   (4.447E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       2.09e-007       9.34         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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