ChemSpider 2D Image | (2E)-4-Bromo-2-buten-1-ol | C4H7BrO

(2E)-4-Bromo-2-buten-1-ol

  • Molecular FormulaC4H7BrO
  • Average mass151.002 Da
  • Monoisotopic mass149.968018 Da
  • ChemSpider ID9598564
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-Brom-2-buten-1-ol [German] [ACD/IUPAC Name]
(2E)-4-Bromo-2-buten-1-ol [ACD/IUPAC Name]
(2E)-4-Bromo-2-butén-1-ol [French] [ACD/IUPAC Name]
2-Buten-1-ol, 4-bromo-, (2E)- [ACD/Index Name]
(2E)-4-BROMOBUT-2-EN-1-OL
(E)-4-Bromobut-2-en-1-ol
113661-09-9 [RN]
4-BROMOBUT-2-EN-1-OL
850426-58-3 [RN]
MFCD11848527
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: 205.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±6.0 kJ/mol
    Flash Point: 110.5±13.7 °C
    Index of Refraction: 1.517
    Molar Refractivity: 29.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 3.10
    ACD/KOC (pH 5.5): 78.18
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 3.10
    ACD/KOC (pH 7.4): 78.18
    Polar Surface Area: 20 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 98.9±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):  191.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -12.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.122  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  3.612e+004
           log Kow used: 0.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  45433 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Halides
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.39E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.711E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.97  (KowWin est)
      Log Kaw used:  -4.583  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.553
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7882
       Biowin2 (Non-Linear Model)     :   0.0786
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0544  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7947  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6320
       Biowin6 (MITI Non-Linear Model):   0.3847
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.2329
     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):  14.5 Pa (0.109 mm Hg)
      Log Koa (Koawin est  ): 5.553
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.06E-007 
           Octanol/air (Koa) model:  8.77E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.46E-006 
           Mackay model           :  1.65E-005 
           Octanol/air (Koa) model:  7.02E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.5345 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  52.3105 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    2.758 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    2.454 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.511875 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     2.239 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     1.119 Days (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.506
          Log Koc:  0.654 
    
     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:  6.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1127  hours   (46.96 days)
        Half-Life from Model Lake :  1.24E+004  hours   (516.6 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.654           5            1000       
       Water     43.9            360          1000       
       Soil      55.3            720          1000       
       Sediment  0.0875          3.24e+003    0          
         Persistence Time: 359 hr
    
    
     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):  191.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -12.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.122  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  3.612e+004
           log Kow used: 0.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  45433 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Halides
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.39E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.711E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.97  (KowWin est)
      Log Kaw used:  -4.583  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.553
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7882
       Biowin2 (Non-Linear Model)     :   0.0786
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0544  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7947  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6320
       Biowin6 (MITI Non-Linear Model):   0.3847
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.2329
     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):  14.5 Pa (0.109 mm Hg)
      Log Koa (Koawin est  ): 5.553
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.06E-007 
           Octanol/air (Koa) model:  8.77E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.46E-006 
           Mackay model           :  1.65E-005 
           Octanol/air (Koa) model:  7.02E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.5345 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  52.3105 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    2.758 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    2.454 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.511875 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     2.239 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     1.119 Days (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.506
          Log Koc:  0.654 
    
     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:  6.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1127  hours   (46.96 days)
        Half-Life from Model Lake :  1.24E+004  hours   (516.6 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.654           5            1000       
       Water     43.9            360          1000       
       Soil      55.3            720          1000       
       Sediment  0.0875          3.24e+003    0          
         Persistence Time: 359 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement