ChemSpider 2D Image | 3,7-Dioxatricyclo[4.1.0.0~2,4~]heptane | C5H6O2

3,7-Dioxatricyclo[4.1.0.02,4]heptane

  • Molecular FormulaC5H6O2
  • Average mass98.100 Da
  • Monoisotopic mass98.036781 Da
  • ChemSpider ID60768

More details:

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

3,7-Dioxatricyclo[4.1.0.02,4]heptan [German] [ACD/IUPAC Name]
3,7-Dioxatricyclo[4.1.0.02,4]heptane [ACD/Index Name] [ACD/IUPAC Name]
3,7-Dioxatricyclo[4.1.0.02,4]heptane [French] [ACD/IUPAC Name]
1,2:3,4-Diepoxycyclopentane
187-29-1 [RN]
190-85-2 [RN]
3,7-Dioxatricyclo(4.1.0.0(sup 2,4))heptane
3,7-DIOXATRICYCLO[4.1.0.02,4]HEPTANE
Cyclopentadiene dioxide
Cyclopentane, 1,2:3,4-diepoxy-

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

NSC128289 [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: 204.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 73.7±12.3 °C
Index of Refraction: 1.569
Molar Refractivity: 22.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.91
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.91
Polar Surface Area: 25 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 68.3±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  28.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.346e+005
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.214e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-007  atm-m3/mole
   Group Method:   1.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -4.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0061
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9650  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4927
   Biowin6 (MITI Non-Linear Model):   0.3096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3594
 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):  3.6E+003 Pa (27 mm Hg)
  Log Koa (Koawin est  ): 4.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-010 
       Octanol/air (Koa) model:  5.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-008 
       Mackay model           :  6.67E-008 
       Octanol/air (Koa) model:  4.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8210 E-12 cm3/molecule-sec
      Half-Life =     5.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.536E-002  L/mol-sec
  Ka Half-Life at pH 7:      14.298  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1204  hours   (50.17 days)
    Half-Life from Model Lake : 1.322E+004  hours   (550.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.23            141          1000       
   Water     43.4            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 416 hr

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