ChemSpider 2D Image | 3-(Bromoacetyl)benzonitrile | C9H6BrNO

3-(Bromoacetyl)benzonitrile

  • Molecular FormulaC9H6BrNO
  • Average mass224.054 Da
  • Monoisotopic mass222.963272 Da
  • ChemSpider ID2017552

More details:

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

2-Bromo-1-(3-cyanophenyl)ethanone
3-(2-Bromoacetyl)benzonitrile
3-(2-Bromoacétyl)benzonitrile [French] [ACD/IUPAC Name]
3-(Bromacetyl)benzonitril [German] [ACD/IUPAC Name]
3-(Bromoacetyl)benzonitrile [ACD/IUPAC Name]
50916-55-7 [RN]
Benzonitrile, 3-(2-bromoacetyl)- [ACD/Index Name]
NCR CV1E [WLN]
[50916-55-7] [RN]
1073372-04-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00833267 [DBID]
CCRIS 4693 [DBID]
ZINC00166819 [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: 317.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 145.9±22.3 °C
Index of Refraction: 1.590
Molar Refractivity: 48.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.34
ACD/KOC (pH 5.5): 210.22
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.34
ACD/KOC (pH 7.4): 210.22
Polar Surface Area: 41 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 143.4±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000216  (Modified Grain method)
    Subcooled liquid VP: 0.000922 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):  821.3
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  556.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   2.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.754E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9085
   Biowin2 (Non-Linear Model)     :   0.3953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4140
   Biowin6 (MITI Non-Linear Model):   0.0744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4475
 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):  0.123 Pa (0.000922 mm Hg)
  Log Koa (Koawin est  ): 7.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000881 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  0.0016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5100 E-12 cm3/molecule-sec
      Half-Life =    20.973 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.95
      Log Koc:  1.724 

 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 = -0.336 (BCF = 0.4617)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.199E+004  hours   (1333 days)
    Half-Life from Model Lake : 3.491E+005  hours   (1.454E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.295           503          1000       
   Water     32.3            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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