ChemSpider 2D Image | 2-Oxatricyclo[1.1.1.0~1,3~]pentane | C4H4O

2-Oxatricyclo[1.1.1.01,3]pentane

  • Molecular FormulaC4H4O
  • Average mass68.074 Da
  • Monoisotopic mass68.026215 Da
  • ChemSpider ID4406146

More details:

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

2-Oxatricyclo[1.1.1.01,3]pentan [German] [ACD/IUPAC Name]
2-Oxatricyclo[1.1.1.01,3]pentane [ACD/Index Name] [ACD/IUPAC Name]
2-Oxatricyclo[1.1.1.01,3]pentane [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 121.4±8.0 °C at 760 mmHg
Vapour Pressure: 17.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±3.0 kJ/mol
Flash Point: 0.8±15.3 °C
Index of Refraction: 1.645
Molar Refractivity: 16.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.20
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.20
Polar Surface Area: 13 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 44.7±5.0 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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  36.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  498  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.189e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-005  atm-m3/mole
   Group Method:   1.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.597E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -2.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0001
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6858
   Biowin6 (MITI Non-Linear Model):   0.8487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3297
 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):  6.63E+004 Pa (497 mm Hg)
  Log Koa (Koawin est  ): 3.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-011 
       Octanol/air (Koa) model:  4.51E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-009 
       Mackay model           :  3.62E-009 
       Octanol/air (Koa) model:  3.61E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4577 E-12 cm3/molecule-sec
      Half-Life =    23.371 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.63E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.17
      Log Koc:  0.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.273E-001  L/mol-sec
  Ka Half-Life at pH 7:     245.065  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.57  hours
    Half-Life from Model Lake :      206.3  hours   (8.595 days)

 Removal In Wastewater Treatment:
    Total removal:               4.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                2.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.87            561          1000       
   Water     49.8            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  0.0986          8.1e+003     0          
     Persistence Time: 466 hr

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