ChemSpider 2D Image | 3-Bromooxetane | C3H5BrO

3-Bromooxetane

  • Molecular FormulaC3H5BrO
  • Average mass136.975 Da
  • Monoisotopic mass135.952377 Da
  • ChemSpider ID13757870

More details:

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

39267-79-3 [RN]
3-Bromooxetane [ACD/IUPAC Name]
3-Bromooxétane [French] [ACD/IUPAC Name]
3-Bromoxetan [German] [ACD/IUPAC Name]
MFCD08544402 [MDL number]
Oxetane, 3-bromo- [ACD/Index Name]
[39267-79-3] [RN]
2-Bromo-1,3-epoxypropane
3-bromanyloxetane
3-bromo oxetane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 130.5±33.0 °C at 760 mmHg
Vapour Pressure: 11.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 48.2±26.5 °C
Index of Refraction: 1.520
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 46.38
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 46.38
Polar Surface Area: 9 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 76.4±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.11e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-006  atm-m3/mole
   Group Method:   1.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -3.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2888
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9167  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4548
   Biowin6 (MITI Non-Linear Model):   0.1483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7373
 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):  2.96E+003 Pa (22.2 mm Hg)
  Log Koa (Koawin est  ): 4.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-009 
       Octanol/air (Koa) model:  4.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-008 
       Mackay model           :  8.11E-008 
       Octanol/air (Koa) model:  3.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5600 E-12 cm3/molecule-sec
      Half-Life =    19.100 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.287
      Log Koc:  0.632 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      94.81  hours   (3.95 days)
    Half-Life from Model Lake :       1132  hours   (47.18 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.37            458          1000       
   Water     42.9            360          1000       
   Soil      48.7            720          1000       
   Sediment  0.0823          3.24e+003    0          
     Persistence Time: 372 hr

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