ChemSpider 2D Image | 4-[(4-Bromo-3-chloro-phenylimino)-methyl]-benzonitrile | C14H8BrClN2

4-[(4-Bromo-3-chloro-phenylimino)-methyl]-benzonitrile

  • Molecular FormulaC14H8BrClN2
  • Average mass319.584 Da
  • Monoisotopic mass317.955933 Da
  • ChemSpider ID604043

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(4-Bromo-3-chloro-phenylimino)-methyl]-benzonitrile
4-[(E)-[(4-bromo-3-chlorophenyl)imino]methyl]benzonitrile
4-{(E)-[(4-Brom-3-chlorphenyl)imino]methyl}benzonitril [German] [ACD/IUPAC Name]
4-{(E)-[(4-Bromo-3-chlorophenyl)imino]methyl}benzonitrile [ACD/IUPAC Name]
4-{(E)-[(4-Bromo-3-chlorophényl)imino]méthyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[(E)-[(4-bromo-3-chlorophenyl)imino]methyl]- [ACD/Index Name]
(E)-4-(((4-bromo-3-chlorophenyl)imino)methyl)benzonitrile
306324-86-7 [RN]
4-[(1E)-[(4-BROMO-3-CHLOROPHENYL)IMINO]METHYL]BENZONITRILE
4-[(1E)-2-(4-bromo-3-chlorophenyl)-2-azavinyl]benzenecarbonitrile
More...

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

AG-690/11173070 [DBID]
BAS 00485011 [DBID]
ZINC00065069 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 473.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.9±28.7 °C
    Index of Refraction: 1.623
    Molar Refractivity: 79.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2009.22
    ACD/KOC (pH 5.5): 8051.96
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2009.25
    ACD/KOC (pH 7.4): 8052.10
    Polar Surface Area: 36 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 224.3±7.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  1.126
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1748 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -4.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6096
   Biowin2 (Non-Linear Model)     :   0.3592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0679  (months      )
   Biowin4 (Primary Survey Model) :   3.0026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0537
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2011
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 9.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.000407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.0316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1499 E-12 cm3/molecule-sec
      Half-Life =     3.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.308E+004
      Log Koc:  4.520 

 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 = 2.598 (BCF = 396.1)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3727  hours   (155.3 days)
    Half-Life from Model Lake :  4.08E+004  hours   (1700 days)

 Removal In Wastewater Treatment:
    Total removal:              44.20  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.503           81.5         1000       
   Water     10.4            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  6.14            1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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