ChemSpider 2D Image | 3-Oxolene | C4H6O

3-Oxolene

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID14813

More details:

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

1708-29-8 [RN]
1-Oxa-3-cyclopentene
2,5-Dihydrofuran [ACD/IUPAC Name]
2,5-Dihydrofuran [German] [ACD/IUPAC Name]
2,5-Dihydro-furan
2,5-Dihydrofurane [French] [ACD/IUPAC Name]
216-957-4 [EINECS]
3-Oxolene
Furan, 2,5-dihydro- [ACD/Index Name]
LU0660000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

103174 [DBID]
253170_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC 60532 [DBID]
NSC60532 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 69.5±29.0 °C at 760 mmHg
    Vapour Pressure: 145.4±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 29.8±3.0 kJ/mol
    Flash Point: -16.7±0.0 °C
    Index of Refraction: 1.451
    Molar Refractivity: 19.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.22
    ACD/KOC (pH 5.5): 40.00
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.22
    ACD/KOC (pH 7.4): 40.00
    Polar Surface Area: 9 Å2
    Polarizability: 7.8±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 73.1±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
    Log Kow (Exper. database match) =  0.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  164  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  66.5 deg C
    VP  (exp database):  1.58E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.477e+004
       log Kow used: 0.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95193 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-004  atm-m3/mole
   Group Method:   1.44E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.761E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (exp database)
  Log Kaw used:  -1.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3668
   Biowin2 (Non-Linear Model)     :   0.1953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5569
   Biowin6 (MITI Non-Linear Model):   0.7161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1918
 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):  2.11E+004 Pa (158 mm Hg)
  Log Koa (Koawin est  ): 2.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-010 
       Octanol/air (Koa) model:  2.94E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-009 
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  2.35E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6927 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.015 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 8.27E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.881
      Log Koc:  0.689 

 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: 0.46 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.258  hours
    Half-Life from Model Lake :      116.7  hours   (4.861 days)

 Removal In Wastewater Treatment:
    Total removal:               8.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                6.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            3.26         1000       
   Water     52.6            360          1000       
   Soil      45.9            720          1000       
   Sediment  0.0989          3.24e+003    0          
     Persistence Time: 199 hr

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