ChemSpider 2D Image | trans-Crotyl bromide | C4H7Br

trans-Crotyl bromide

  • Molecular FormulaC4H7Br
  • Average mass135.002 Da
  • Monoisotopic mass133.973099 Da
  • ChemSpider ID553138
  • Double-bond stereo - Double-bond stereo

More details:

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

trans-Crotyl bromide
(2E)-1-Brom-2-buten [German] [ACD/IUPAC Name]
(2E)-1-Bromo-2-butene [ACD/IUPAC Name]
(2E)-1-Bromo-2-butène [French] [ACD/IUPAC Name]
2-Butene, 1-bromo- [ACD/Index Name]
2-Butene, 1-bromo-, (2E)- [ACD/Index Name]
2-Butene, 1-bromo-, (E)-

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

MFCD00000248 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      723 (estimated with error: 62) NIST Spectra mainlib_230488, replib_75383
    • Retention Index (Normal Alkane):

      733.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 29576145; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 104.5±0.0 °C at 760 mmHg
Vapour Pressure: 35.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.9±3.0 kJ/mol
Flash Point: 11.1±0.0 °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: 2.31
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.09
ACD/KOC (pH 5.5): 397.95
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.09
ACD/KOC (pH 7.4): 397.95
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):  35.9  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  104.5 deg C
    VP  (exp database):  8.04E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  732.2
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1672 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 :   1.75E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.709E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -0.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.575
      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):  1.07E+004 Pa (80.4 mm Hg)
  Log Koa (Koawin est  ): 2.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-010 
       Octanol/air (Koa) model:  9.23E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-008 
       Mackay model           :  2.24E-008 
       Octanol/air (Koa) model:  7.38E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2615 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.0375 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.967 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.617 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): 1.62E-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 = 1.174 (BCF = 14.94)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0175 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.225  hours
    Half-Life from Model Lake :      110.8  hours   (4.616 days)

 Removal In Wastewater Treatment:
    Total removal:              87.28  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.13  percent
    Total to Air:               86.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.03            5.34         1000       
   Water     75.7            360          1000       
   Soil      16.8            720          1000       
   Sediment  0.472           3.24e+003    0          
     Persistence Time: 82 hr


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