ChemSpider 2D Image | (2E)-4-Bromo-2-butenenitrile | C4H4BrN

(2E)-4-Bromo-2-butenenitrile

  • Molecular FormulaC4H4BrN
  • Average mass145.985 Da
  • Monoisotopic mass144.952698 Da
  • ChemSpider ID9301522

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Brom-2-butennitril [German] [ACD/IUPAC Name]
(2E)-4-Bromo-2-butenenitrile [ACD/IUPAC Name]
(2E)-4-Bromo-2-butènenitrile [French] [ACD/IUPAC Name]
2-Butenenitrile, 4-bromo-, (2E)- [ACD/Index Name]
(2E)-4-bromobut-2-enenitrile
(2E)-4-Bromobut-2-enenitrile, E
2-BUTENENITRILE, 4-BROMO-
2-BUTENENITRILE, 4-BROMO-, (E)-
37590-23-1 [RN]
42879-03-8 [RN]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 221.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 87.5±22.6 °C
Index of Refraction: 1.509
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.47
ACD/KOC (pH 5.5): 173.99
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.47
ACD/KOC (pH 7.4): 173.99
Polar Surface Area: 24 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 94.7±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.418  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6431
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24257 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -2.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9389
   Biowin2 (Non-Linear Model)     :   0.7570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5080
   Biowin6 (MITI Non-Linear Model):   0.1788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0741
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  50.9 Pa (0.382 mm Hg)
  Log Koa (Koawin est  ): 3.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E-008 
       Octanol/air (Koa) model:  2.26E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-006 
       Mackay model           :  4.71E-006 
       Octanol/air (Koa) model:  1.81E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1198 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   8.0439 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.502 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.330 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003938 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.007875 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   291.047 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   145.524 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.23
      Log Koc:  1.451 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.76  hours   (1.24 days)
    Half-Life from Model Lake :      425.9  hours   (17.75 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.43            35.9         1000       
   Water     43.6            360          1000       
   Soil      51.9            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 325 hr

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