ChemSpider 2D Image | 2-Bromo-N-(3,4-dichlorobenzyl)benzamide | C14H10BrCl2NO

2-Bromo-N-(3,4-dichlorobenzyl)benzamide

  • Molecular FormulaC14H10BrCl2NO
  • Average mass359.045 Da
  • Monoisotopic mass356.932281 Da
  • ChemSpider ID873413

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

2-Brom-N-(3,4-dichlorbenzyl)benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-(3,4-dichlorobenzyl)benzamide [ACD/IUPAC Name]
2-Bromo-N-(3,4-dichlorobenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-[(3,4-dichlorophenyl)methyl]- [ACD/Index Name]
2-Bromo-N-(3,4-dichloro-benzyl)-benzamide
2-bromo-N-[(3,4-dichlorophenyl)methyl]benzamide
438456-15-6 [RN]
AC1LK34C
AGN-PC-0JZC8Y
AKOS003277793
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13028183 [DBID]
ZINC00671417 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 489.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.9±28.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2423.89
    ACD/KOC (pH 5.5): 9209.37
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2423.88
    ACD/KOC (pH 7.4): 9209.34
    Polar Surface Area: 29 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 230.6±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-009  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.2453
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -8.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3116
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8023  (months      )
   Biowin4 (Primary Survey Model) :   3.0510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0485
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2117
 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):  4.11E-005 Pa (3.08E-007 mm Hg)
  Log Koa (Koawin est  ): 13.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0731 
       Octanol/air (Koa) model:  8.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4435 E-12 cm3/molecule-sec
      Half-Life =     0.935 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.333E+004
      Log Koc:  4.125 

 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 = 3.220 (BCF = 1659)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+007  hours   (5.381E+005 days)
    Half-Life from Model Lake : 1.409E+008  hours   (5.871E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.00151         22.4         1000       
   Water     5.81            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 3.61e+003 hr

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