ChemSpider 2D Image | 4-Chloro-N-(3,3-diphenylpropyl)-2-nitrobenzamide | C22H19ClN2O3

4-Chloro-N-(3,3-diphenylpropyl)-2-nitrobenzamide

  • Molecular FormulaC22H19ClN2O3
  • Average mass394.851 Da
  • Monoisotopic mass394.108429 Da
  • ChemSpider ID1028169

More details:

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

4-Chlor-N-(3,3-diphenylpropyl)-2-nitrobenzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(3,3-diphenylpropyl)-2-nitrobenzamide [ACD/IUPAC Name]
4-Chloro-N-(3,3-diphénylpropyl)-2-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(3,3-diphenylpropyl)-2-nitro- [ACD/Index Name]
4-Chloro-N-(3,3-diphenyl-propyl)-2-nitro-benzamide
550313-37-6 [RN]
AC1LOIVJ
AGN-PC-0K279R
AKOS003266632
MCULE-3393800768
More...

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

AK-968/12121358 [DBID]
ZINC00996976 [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: 561.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.6±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 109.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7734.51
    ACD/KOC (pH 5.5): 21131.52
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7734.50
    ACD/KOC (pH 7.4): 21131.49
    Polar Surface Area: 75 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 311.1±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-012  (Modified Grain method)
    Subcooled liquid VP: 6.04E-010 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):  0.02834
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.840E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5931
   Biowin2 (Non-Linear Model)     :   0.4364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8653  (months      )
   Biowin4 (Primary Survey Model) :   3.1510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3214
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1817
 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):  8.05E-008 Pa (6.04E-010 mm Hg)
  Log Koa (Koawin est  ): 16.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.3 
       Octanol/air (Koa) model:  1.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3705 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.53E+005
      Log Koc:  5.877 

 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 = 3.516 (BCF = 3277)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.138E+009  hours   (2.974E+008 days)
    Half-Life from Model Lake : 7.786E+010  hours   (3.244E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00124         11           1000       
   Water     4.19            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  33.9            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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