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

3-(Bromomethyl)-3-methyloxetane

  • Molecular FormulaC5H9BrO
  • Average mass165.028 Da
  • Monoisotopic mass163.983673 Da
  • ChemSpider ID127802

More details:

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

3-(Brommethyl)-3-methyloxetan [German] [ACD/IUPAC Name]
3-(Bromomethyl)-3-methyloxetane [ACD/IUPAC Name]
3-(Bromométhyl)-3-méthyloxétane [French] [ACD/IUPAC Name]
78385-26-9 [RN]
MFCD02684290 [MDL number]
Oxetane, 3-(bromomethyl)-3-methyl- [ACD/Index Name]
T4OTJ C1E C1 [WLN]
??3-(bromomethyl)-3-methyloxetane
[78385-26-9] [RN]
2-(Bromomethyl)-2-methyl-1,3-epoxypropane
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 162.0±15.0 °C at 760 mmHg
    Vapour Pressure: 2.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.2±3.0 kJ/mol
    Flash Point: 62.3±21.5 °C
    Index of Refraction: 1.478
    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: 1.07
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.57
    ACD/KOC (pH 5.5): 162.01
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.57
    ACD/KOC (pH 7.4): 162.01
    Polar Surface Area: 9 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 114.7±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2479
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11892 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]:  4.879E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -3.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0915
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.1707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3101
 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):  683 Pa (5.12 mm Hg)
  Log Koa (Koawin est  ): 4.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-009 
       Octanol/air (Koa) model:  2.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-007 
       Mackay model           :  3.52E-007 
       Octanol/air (Koa) model:  1.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4133 E-12 cm3/molecule-sec
      Half-Life =     2.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.5
      Log Koc:  1.097 

 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 = 0.578 (BCF = 3.788)
       log Kow used: 1.66 (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:               2.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.79            58.2         1000       
   Water     37.7            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 664 hr

    Click to predict properties on the Chemicalize site


    Advertisement