ChemSpider 2D Image | 2-[(E)-2-Bromovinyl]furan | C6H5BrO

2-[(E)-2-Bromovinyl]furan

  • Molecular FormulaC6H5BrO
  • Average mass173.007 Da
  • Monoisotopic mass171.952377 Da
  • ChemSpider ID9074410

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-2-Bromovinyl]furan [ACD/IUPAC Name]
2-[(E)-2-Bromovinyl]furane [French] [ACD/IUPAC Name]
2-[(E)-2-Bromvinyl]furan [German] [ACD/IUPAC Name]
Furan, 2-[(E)-2-bromoethenyl]- [ACD/Index Name]
138572-96-0 [RN]
2-(2-bromoethenyl)furan
2-(2-Bromoethenyl)-furan
860638-15-9 [RN]
FURAN, 2-(2-BROMOETHENYL)-, (E)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 183.8±15.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 65.0±20.4 °C
Index of Refraction: 1.599
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.15
ACD/KOC (pH 5.5): 606.03
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.15
ACD/KOC (pH 7.4): 606.03
Polar Surface Area: 13 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 109.9±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.688  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  416.6
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1437.6 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 :   5.50E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -1.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6190
   Biowin2 (Non-Linear Model)     :   0.0200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8458  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3312
   Biowin6 (MITI Non-Linear Model):   0.0687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7618
 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):  83.5 Pa (0.626 mm Hg)
  Log Koa (Koawin est  ): 4.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-008 
       Octanol/air (Koa) model:  3.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  2.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7403 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.7163 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.434 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.346 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.147000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     7.796 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.898 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.243 (BCF = 17.49)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.00055 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.742  hours
    Half-Life from Model Lake :      140.2  hours   (5.842 days)

 Removal In Wastewater Treatment:
    Total removal:              21.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.65  percent
    Total to Air:               19.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            4.74         1000       
   Water     26.9            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.193           3.24e+003    0          
     Persistence Time: 278 hr

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