ChemSpider 2D Image | (3,5-Dibromophenyl)acetonitrile | C8H5Br2N

(3,5-Dibromophenyl)acetonitrile

  • Molecular FormulaC8H5Br2N
  • Average mass274.940 Da
  • Monoisotopic mass272.878845 Da
  • ChemSpider ID10256222

More details:






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

(3,5-Dibromophenyl)acetonitrile [ACD/IUPAC Name]
(3,5-Dibromophényl)acétonitrile [French] [ACD/IUPAC Name]
(3,5-Dibromphenyl)acetonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, 3,5-dibromo- [ACD/Index Name]
((1-(tert-Butoxycarbonyl)piperidin-4-yl)methyl)triphenylphosphonium iodide
(3,5-Dibromo-phenyl)-acetonitrile
[188347-48-0]
188347-48-0 [RN]
2-(3,5-dibromophenyl)acetonitrile
3,5-Dibromobenzyl cyanide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 344.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 161.9±23.7 °C
Index of Refraction: 1.607
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 238.91
ACD/KOC (pH 5.5): 1753.67
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.91
ACD/KOC (pH 7.4): 1753.67
Polar Surface Area: 24 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 148.0±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000185  (Modified Grain method)
    Subcooled liquid VP: 0.000872 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):  13.01
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.144E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -4.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7030
   Biowin2 (Non-Linear Model)     :   0.5969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2372  (months      )
   Biowin4 (Primary Survey Model) :   3.0788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2684
   Biowin6 (MITI Non-Linear Model):   0.1259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5425
 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):  0.116 Pa (0.000872 mm Hg)
  Log Koa (Koawin est  ): 8.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  3.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000931 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9267 E-12 cm3/molecule-sec
      Half-Life =    11.542 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  474.8
      Log Koc:  2.677 

 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 = 1.874 (BCF = 74.74)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2478  hours   (103.3 days)
    Half-Life from Model Lake : 2.717E+004  hours   (1132 days)

 Removal In Wastewater Treatment:
    Total removal:               9.89  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.852           277          1000       
   Water     12.5            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.717           1.3e+004     0          
     Persistence Time: 2.01e+003 hr




                    

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