ChemSpider 2D Image | 2-(Bromomethyl)furan | C5H5BrO

2-(Bromomethyl)furan

  • Molecular FormulaC5H5BrO
  • Average mass160.997 Da
  • Monoisotopic mass159.952377 Da
  • ChemSpider ID3795291

More details:

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

2-(Brommethyl)furan [German] [ACD/IUPAC Name]
2-(Bromomethyl)furan [ACD/IUPAC Name]
2-(Bromométhyl)furane [French] [ACD/IUPAC Name]
4437-18-7 [RN]
Furan, 2-(bromomethyl)- [ACD/Index Name]
2-Bromomethylfuran
2-Bromomethyl-furan
6-hydroxy-1-(p-tolyl)hexane-1,3-dione
BrCc1ccco1
bromomethylfuran
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 154.8±15.0 °C at 760 mmHg
    Vapour Pressure: 4.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.5±3.0 kJ/mol
    Flash Point: 47.4±20.4 °C
    Index of Refraction: 1.526
    Molar Refractivity: 31.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.13
    ACD/KOC (pH 5.5): 379.23
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.13
    ACD/KOC (pH 7.4): 379.23
    Polar Surface Area: 13 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 101.7±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  805.9
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1477.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.808E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -1.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8723  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2989
   Biowin6 (MITI Non-Linear Model):   0.0800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9015
 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):  315 Pa (2.36 mm Hg)
  Log Koa (Koawin est  ): 3.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-009 
       Octanol/air (Koa) model:  1.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-007 
       Mackay model           :  7.63E-007 
       Octanol/air (Koa) model:  1.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0306 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.035 (BCF = 10.84)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000684 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.381  hours
    Half-Life from Model Lake :      132.4  hours   (5.515 days)

 Removal In Wastewater Treatment:
    Total removal:              24.62  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:               22.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.47            6.11         1000       
   Water     34.3            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.165           3.24e+003    0          
     Persistence Time: 214 hr

    Click to predict properties on the Chemicalize site


    Advertisement