ChemSpider 2D Image | N-Benzyl-4-bromo-N-(3-nitrophenyl)benzamide | C20H15BrN2O3

N-Benzyl-4-bromo-N-(3-nitrophenyl)benzamide

  • Molecular FormulaC20H15BrN2O3
  • Average mass411.249 Da
  • Monoisotopic mass410.026611 Da
  • ChemSpider ID998326

More details:

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

Benzamide, 4-bromo-N-(3-nitrophenyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-brom-N-(3-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
N-Benzyl-4-bromo-N-(3-nitrophenyl)benzamide [ACD/IUPAC Name]
N-Benzyl-4-bromo-N-(3-nitrophényl)benzamide [French] [ACD/IUPAC Name]
(4-bromophenyl)-N-(3-nitrophenyl)-N-benzylcarboxamide

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

BIM-0026339.P001 [DBID]
CBMicro_026446 [DBID]
ZINC00939667 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 569.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.2±30.1 °C
Index of Refraction: 1.681
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3500.73
ACD/KOC (pH 5.5): 11981.26
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3500.73
ACD/KOC (pH 7.4): 11981.26
Polar Surface Area: 66 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 275.6±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-011  (Modified Grain method)
    Subcooled liquid VP: 8.47E-009 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):  0.01556
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.302E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -9.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4746
   Biowin2 (Non-Linear Model)     :   0.0740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9526  (months      )
   Biowin4 (Primary Survey Model) :   3.2028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3544
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9756
 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):  1.13E-006 Pa (8.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66 
       Octanol/air (Koa) model:  863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8783 E-12 cm3/molecule-sec
      Half-Life =     0.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.624E+004
      Log Koc:  4.559 

 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 = 3.659 (BCF = 4556)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.734E+008  hours   (1.556E+007 days)
    Half-Life from Model Lake : 4.073E+009  hours   (1.697E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.00144         23.6         1000       
   Water     3.43            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  39.5            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

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