ChemSpider 2D Image | 1-Oxaspiro[2.4]heptane | C6H10O

1-Oxaspiro[2.4]heptane

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID553561

More details:

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

1-Oxaspiro[2.4]heptan [German] [ACD/IUPAC Name]
1-Oxaspiro[2.4]heptane [ACD/Index Name] [ACD/IUPAC Name]
1-Oxaspiro[2.4]heptane [French] [ACD/IUPAC Name]
185-60-4 [RN]
1-OXASPIRO[2.4]HEPTANE|1-OXASPIRO[2.4]HEPTANE
MFCD17218349

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 121.0±8.0 °C at 760 mmHg
    Vapour Pressure: 17.9±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.4±3.0 kJ/mol
    Flash Point: 14.0±15.3 °C
    Index of Refraction: 1.480
    Molar Refractivity: 27.5±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.71
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.68
    ACD/KOC (pH 5.5): 70.54
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.68
    ACD/KOC (pH 7.4): 70.54
    Polar Surface Area: 13 Å2
    Polarizability: 10.9±0.5 10-24cm3
    Surface Tension: 30.8±5.0 dyne/cm
    Molar Volume: 96.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4221
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-004  atm-m3/mole
   Group Method:   2.56E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.791E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -2.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1695
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5879
   Biowin6 (MITI Non-Linear Model):   0.7626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3555
 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):  4.04E+003 Pa (30.3 mm Hg)
  Log Koa (Koawin est  ): 3.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-010 
       Octanol/air (Koa) model:  1.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.68E-008 
       Mackay model           :  5.94E-008 
       Octanol/air (Koa) model:  1.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3542 E-12 cm3/molecule-sec
      Half-Life =     1.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.31E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.95
      Log Koc:  1.175 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.067E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.063  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.606 (BCF = 4.032)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000165 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.526  hours
    Half-Life from Model Lake :      132.4  hours   (5.519 days)

 Removal In Wastewater Treatment:
    Total removal:               9.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                7.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7               34.9         1000       
   Water     36.4            360          1000       
   Soil      56.5            720          1000       
   Sediment  0.098           3.24e+003    0          
     Persistence Time: 270 hr

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