ChemSpider 2D Image | (1E)-1-Bromo-1-butene | C4H7Br

(1E)-1-Bromo-1-butene

  • Molecular FormulaC4H7Br
  • Average mass135.002 Da
  • Monoisotopic mass133.973099 Da
  • ChemSpider ID4516556

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-Bromo-1-butene [ACD/IUPAC Name]
(1E)-1-Brom-1-buten [German] [ACD/IUPAC Name]
(1E)-1-Bromo-1-butène [French] [ACD/IUPAC Name]
1-Bromo-1-butene [ACD/IUPAC Name]
1-Bromobut-1-ene
1-Butene, 1-bromo- [ACD/Index Name]
1-Butene, 1-bromo-, (1E)- [ACD/Index Name]
1-Butene, 1-bromo-, (E)-
31844-98-1 [RN]
trans-1-Bromo-1-butene
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 94.7±0.0 °C at 760 mmHg
Vapour Pressure: 53.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: 14.5±15.1 °C
Index of Refraction: 1.472
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.97
ACD/KOC (pH 5.5): 406.29
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.97
ACD/KOC (pH 7.4): 406.29
Polar Surface Area: 0 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 101.4±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  45  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  99 deg C
    VP  (exp database):  7.68E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  741.5
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2357.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  0.020  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7455
   Biowin2 (Non-Linear Model)     :   0.1813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2281  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9574  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4695
   Biowin6 (MITI Non-Linear Model):   0.1944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6768
 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):  1.02E+004 Pa (76.8 mm Hg)
  Log Koa (Koawin est  ): 2.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-010 
       Octanol/air (Koa) model:  6.31E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-008 
       Mackay model           :  2.34E-008 
       Octanol/air (Koa) model:  5.05E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7653 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  17.7413 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    8.141 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    7.235 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.079625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.392 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.196 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 1.169 (BCF = 14.77)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0256 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.212  hours
    Half-Life from Model Lake :      110.6  hours   (4.61 days)

 Removal In Wastewater Treatment:
    Total removal:              90.91  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.05  percent
    Total to Air:               89.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.1            15.6         1000       
   Water     71.2            360          1000       
   Soil      11.3            720          1000       
   Sediment  0.444           3.24e+003    0          
     Persistence Time: 86.9 hr

Click to predict properties on the Chemicalize site


Advertisement