ChemSpider 2D Image | 3-(Bromomethyl)oxolane | C5H9BrO

3-(Bromomethyl)oxolane

  • Molecular FormulaC5H9BrO
  • Average mass165.028 Da
  • Monoisotopic mass163.983673 Da
  • ChemSpider ID11321205

More details:

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

165253-29-2 [RN]
3-(Brommethyl)tetrahydrofuran [German] [ACD/IUPAC Name]
3-(Bromomethyl)oxolane
3-(Bromomethyl)tetrahydrofuran [ACD/IUPAC Name]
3-(Bromométhyl)tétrahydrofurane [French] [ACD/IUPAC Name]
Furan, 3-(bromomethyl)tetrahydro- [ACD/Index Name]
Tetrahydro-3-furanylmethyl bromide
(Bromomethyl)tetrahydrofuran
[165253-29-2] [RN]
100377-17-1 [RN]
More...

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

MFCD08234790 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 183.2±13.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 71.4±21.0 °C
Index of Refraction: 1.482
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 109.99
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 109.99
Polar Surface Area: 9 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 114.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2302
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13017 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-005  atm-m3/mole
   Group Method:   3.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -3.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2754
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4404
   Biowin6 (MITI Non-Linear Model):   0.1310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6433
 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):  372 Pa (2.79 mm Hg)
  Log Koa (Koawin est  ): 4.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-009 
       Octanol/air (Koa) model:  2.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.91E-007 
       Mackay model           :  6.45E-007 
       Octanol/air (Koa) model:  1.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3238 E-12 cm3/molecule-sec
      Half-Life =     0.747 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.28
      Log Koc:  1.184 

 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 = 0.607 (BCF = 4.049)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.62  hours   (2.484 days)
    Half-Life from Model Lake :      758.1  hours   (31.59 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            17.9         1000       
   Water     35.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0954          3.24e+003    0          
     Persistence Time: 381 hr

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