ChemSpider 2D Image | N-(4-Bromo-2-methylphenyl)-4-cyano-2-fluorobenzamide | C15H10BrFN2O

N-(4-Bromo-2-methylphenyl)-4-cyano-2-fluorobenzamide

  • Molecular FormulaC15H10BrFN2O
  • Average mass333.155 Da
  • Monoisotopic mass331.996033 Da
  • ChemSpider ID2257487

More details:

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

Benzamide, N-(4-bromo-2-methylphenyl)-4-cyano-2-fluoro- [ACD/Index Name]
N-(4-Brom-2-methylphenyl)-4-cyan-2-fluorbenzamid [German] [ACD/IUPAC Name]
N-(4-Bromo-2-methylphenyl)-4-cyano-2-fluorobenzamide [ACD/IUPAC Name]
N-(4-Bromo-2-méthylphényl)-4-cyano-2-fluorobenzamide [French] [ACD/IUPAC Name]

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

ZINC04838738 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 382.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.3±27.9 °C
Index of Refraction: 1.635
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.35
ACD/KOC (pH 5.5): 2011.39
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.30
ACD/KOC (pH 7.4): 2010.99
Polar Surface Area: 53 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 214.7±5.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-009  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  6.193
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.336E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -9.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2404
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7085  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1942
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6761
 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):  2.79E-005 Pa (2.09E-007 mm Hg)
  Log Koa (Koawin est  ): 12.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  2.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7900 E-12 cm3/molecule-sec
      Half-Life =     2.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  953.5
      Log Koc:  2.979 

 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 = 1.857 (BCF = 72)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+008  hours   (7.348E+006 days)
    Half-Life from Model Lake : 1.924E+009  hours   (8.016E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       7.41e-005       53.6         1000       
   Water     5.32            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.351           3.89e+004    0          
     Persistence Time: 7.27e+003 hr

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