ChemSpider 2D Image | 3-Bromo-4-chlorobenzonitrile | C7H3BrClN

3-Bromo-4-chlorobenzonitrile

  • Molecular FormulaC7H3BrClN
  • Average mass216.462 Da
  • Monoisotopic mass214.913727 Da
  • ChemSpider ID21331864

More details:

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

3-Brom-4-chlorbenzonitril [German] [ACD/IUPAC Name]
3-Bromo-4-chlorobenzonitrile [ACD/IUPAC Name]
3-Bromo-4-chlorobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-bromo-4-chloro- [ACD/Index Name]
MFCD09025661 [MDL number]
(2S,4S)-2-Amino-4-(4-methylbenzyl)pentanedioic acid
[948549-53-9] [RN]
16066-91-4 [RN]
3-bromo-4-chloro-benzonitrile
3-Bromo-4-Chlorobenzonitrile (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 260.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 111.1±21.8 °C
    Index of Refraction: 1.623
    Molar Refractivity: 43.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 135.34
    ACD/KOC (pH 5.5): 1167.58
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 135.34
    ACD/KOC (pH 7.4): 1167.58
    Polar Surface Area: 24 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 124.4±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00425  (Modified Grain method)
    Subcooled liquid VP: 0.00964 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):  46.23
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-005  atm-m3/mole
   Group Method:   1.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.618E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -3.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6587
   Biowin2 (Non-Linear Model)     :   0.7080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3374
   Biowin6 (MITI Non-Linear Model):   0.1363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  1.29 Pa (0.00964 mm Hg)
  Log Koa (Koawin est  ): 6.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-006 
       Octanol/air (Koa) model:  4.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.43E-005 
       Mackay model           :  0.000187 
       Octanol/air (Koa) model:  3.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0694 E-12 cm3/molecule-sec
      Half-Life =   154.085 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.8
      Log Koc:  2.420 

 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 = 1.667 (BCF = 46.49)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      56.02  hours   (2.334 days)
    Half-Life from Model Lake :      734.5  hours   (30.6 days)

 Removal In Wastewater Treatment:
    Total removal:               7.13  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.17  percent
    Total to Air:                0.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.26            3.7e+003     1000       
   Water     18.2            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.486           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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