ChemSpider 2D Image | N-(2-Bromo-4-methylphenyl)-2,4-dichlorobenzamide | C14H10BrCl2NO

N-(2-Bromo-4-methylphenyl)-2,4-dichlorobenzamide

  • Molecular FormulaC14H10BrCl2NO
  • Average mass359.045 Da
  • Monoisotopic mass356.932281 Da
  • ChemSpider ID1142687

More details:

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

Benzamide, N-(2-bromo-4-methylphenyl)-2,4-dichloro- [ACD/Index Name]
N-(2-Brom-4-methylphenyl)-2,4-dichlorbenzamid [German] [ACD/IUPAC Name]
N-(2-Bromo-4-methylphenyl)-2,4-dichlorobenzamide [ACD/IUPAC Name]
N-(2-Bromo-4-méthylphényl)-2,4-dichlorobenzamide [French] [ACD/IUPAC Name]
(2,4-dichlorophenyl)-N-(2-bromo-4-methylphenyl)carboxamide
MFCD00602486
N-(2-Bromo-4-methyl-phenyl)-2,4-dichloro-benzamide

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

ZINC01209262 [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: 381.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.6±27.9 °C
Index of Refraction: 1.662
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3421.09
ACD/KOC (pH 5.5): 11785.53
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3420.56
ACD/KOC (pH 7.4): 11783.71
Polar Surface Area: 29 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 224.7±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.06  (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):  0.3841
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.507E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -7.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3663
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7275  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9824  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0405
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4807
 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  ): 12.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0731 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3781 E-12 cm3/molecule-sec
      Half-Life =     1.989 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.865 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    :  2603
      Log Koc:  3.416 

 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 = 3.044 (BCF = 1108)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.761E+006  hours   (1.567E+005 days)
    Half-Life from Model Lake : 4.103E+007  hours   (1.709E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00202         47.7         1000       
   Water     3.14            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.1e+003 hr

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