ChemSpider 2D Image | 2-oxabicyclo(3.1.0)hexane | C5H8O

2-oxabicyclo(3.1.0)hexane

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID21375793

More details:

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

2-oxabicyclo(3.1.0)hexane
2-Oxabicyclo[3.1.0]hexan [German] [ACD/IUPAC Name]
2-Oxabicyclo[3.1.0]hexane [ACD/Index Name] [ACD/IUPAC Name]
2-Oxabicyclo[3.1.0]hexane [French] [ACD/IUPAC Name]
285-61-0 [RN]
MFCD20486281
oxabicyclo[3.1.0]hexan

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

Density: 1.1±0.1 g/cm3
Boiling Point: 112.2±8.0 °C at 760 mmHg
Vapour Pressure: 25.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: 5.7±15.3 °C
Index of Refraction: 1.490
Molar Refractivity: 22.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 70.44
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 70.44
Polar Surface Area: 9 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 78.5±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  74.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.29e+004
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25070 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-005  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.358E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -2.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.1659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0046  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5474
   Biowin6 (MITI Non-Linear Model):   0.6084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2977
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.52E+003 Pa (71.4 mm Hg)
  Log Koa (Koawin est  ): 3.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-010 
       Octanol/air (Koa) model:  1.8E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-008 
       Mackay model           :  2.52E-008 
       Octanol/air (Koa) model:  1.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3620 E-12 cm3/molecule-sec
      Half-Life =     1.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.83E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.64
      Log Koc:  0.936 

 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 = 0.200 (BCF = 1.584)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.81  hours
    Half-Life from Model Lake :      205.7  hours   (8.571 days)

 Removal In Wastewater Treatment:
    Total removal:               4.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                2.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.16            34.9         1000       
   Water     42.2            360          1000       
   Soil      52.6            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 305 hr

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