ChemSpider 2D Image | 1,3-DIBROMO-1-PROPENE | C3H4Br2

1,3-DIBROMO-1-PROPENE

  • Molecular FormulaC3H4Br2
  • Average mass199.872 Da
  • Monoisotopic mass197.867966 Da
  • ChemSpider ID4372345

More details:

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

1,3-Dibrom-1-propen [German] [ACD/IUPAC Name]
1,3-DIBROMO-1-PROPENE [ACD/IUPAC Name]
1,3-Dibromo-1-propène [French] [ACD/IUPAC Name]
1,3-Dibromoprop-1-ene
1-Propene, 1,3-dibromo- [ACD/Index Name]
"1,3-DIBROMOPROP-1-ENE"|"1,3-DIBROMOPROP-1-ENE"
1,3-Dibromo-1-propene, mixture of cis and trans
627-15-6 [RN]
MFCD00010351

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 155.5±0.0 °C at 760 mmHg
    Vapour Pressure: 3.9±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 37.6±3.0 kJ/mol
    Flash Point: 26.7±0.0 °C
    Index of Refraction: 1.555
    Molar Refractivity: 31.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.61
    ACD/KOC (pH 5.5): 412.30
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.61
    ACD/KOC (pH 7.4): 412.30
    Polar Surface Area: 0 Å2
    Polarizability: 12.5±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 98.0±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  494.7
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1973.6 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 :   2.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -1.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5601
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8154  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3728
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4332
 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):  399 Pa (2.99 mm Hg)
  Log Koa (Koawin est  ): 3.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-009 
       Octanol/air (Koa) model:  5.15E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-007 
       Mackay model           :  6.02E-007 
       Octanol/air (Koa) model:  4.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4062 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  12.9079 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   11.253 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    9.944 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.011025 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.022050 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   103.945 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    51.973 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.37E-007 (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 = 1.056 (BCF = 11.37)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00222 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.815  hours
    Half-Life from Model Lake :      138.3  hours   (5.765 days)

 Removal In Wastewater Treatment:
    Total removal:              48.19  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:               46.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.2            22.3         1000       
   Water     44.5            360          1000       
   Soil      43.1            720          1000       
   Sediment  0.222           3.24e+003    0          
     Persistence Time: 148 hr

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