Found 17 results

Search term: MF = 'C_{4}H_{4}BrN'
ChemSpider 2D Image | 2-(Bromomethyl)acrylonitrile | C4H4BrN

2-(Bromomethyl)acrylonitrile

  • Molecular FormulaC4H4BrN
  • Average mass145.985 Da
  • Monoisotopic mass144.952698 Da
  • ChemSpider ID9979562

More details:

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

2-(Brommethyl)acrylonitril [German] [ACD/IUPAC Name]
2-(Bromomethyl)acrylonitrile [ACD/IUPAC Name]
2-(Bromométhyl)acrylonitrile [French] [ACD/IUPAC Name]
2-Propenenitrile, 2-(bromomethyl)- [ACD/Index Name]
17200-53-2 [RN]
2-(bromomethyl)prop-2-enenitrile
MFCD20621295
α-(bromomethyl)acrylonitrile

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 203.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.0±3.0 kJ/mol
    Flash Point: 77.0±22.6 °C
    Index of Refraction: 1.491
    Molar Refractivity: 27.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.44
    ACD/KOC (pH 5.5): 146.45
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.44
    ACD/KOC (pH 7.4): 146.45
    Polar Surface Area: 24 Å2
    Polarizability: 11.0±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 96.0±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.807  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4933
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18645 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]:  3.142E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -2.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.094
      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):  97.9 Pa (0.734 mm Hg)
  Log Koa (Koawin est  ): 4.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-008 
       Octanol/air (Koa) model:  3.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-006 
       Mackay model           :  2.45E-006 
       Octanol/air (Koa) model:  2.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5118 E-12 cm3/molecule-sec
      Half-Life =     1.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.007875 E-17 cm3/molecule-sec
      Half-Life =   145.524 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.79
      Log Koc:  1.394 

 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 = 0.147 (BCF = 1.403)
       log Kow used: 1.10 (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:               3.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.55            39           1000       
   Water     42.4            360          1000       
   Soil      53              720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 332 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.807  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4933
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18645 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]:  3.142E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -2.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.094
      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):  97.9 Pa (0.734 mm Hg)
  Log Koa (Koawin est  ): 4.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-008 
       Octanol/air (Koa) model:  3.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-006 
       Mackay model           :  2.45E-006 
       Octanol/air (Koa) model:  2.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5118 E-12 cm3/molecule-sec
      Half-Life =     1.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.007875 E-17 cm3/molecule-sec
      Half-Life =   145.524 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.79
      Log Koc:  1.394 

 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 = 0.147 (BCF = 1.403)
       log Kow used: 1.10 (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:               3.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.55            39           1000       
   Water     42.4            360          1000       
   Soil      53              720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 332 hr

    Click to predict properties on the Chemicalize site


    Advertisement