ChemSpider 2D Image | 1-Oxaspiro[2.2]pent-4-ene | C4H4O

1-Oxaspiro[2.2]pent-4-ene

  • Molecular FormulaC4H4O
  • Average mass68.074 Da
  • Monoisotopic mass68.026215 Da
  • ChemSpider ID9248485

More details:

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

1-Oxaspiro[2.2]pent-4-en [German] [ACD/IUPAC Name]
1-Oxaspiro[2.2]pent-4-ene [ACD/Index Name] [ACD/IUPAC Name]
1-Oxaspiro[2.2]pent-4-ène [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 86.2±29.0 °C at 760 mmHg
Vapour Pressure: 75.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.3±3.0 kJ/mol
Flash Point: -11.6±22.3 °C
Index of Refraction: 1.556
Molar Refractivity: 18.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.49
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.49
Polar Surface Area: 13 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 33.1±5.0 dyne/cm
Molar Volume: 56.4±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  239  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.103e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52410 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.195E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -2.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1838
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8279  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6108
   Biowin6 (MITI Non-Linear Model):   0.7587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0225
 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):  3.15E+004 Pa (236 mm Hg)
  Log Koa (Koawin est  ): 2.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-011 
       Octanol/air (Koa) model:  2.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-009 
       Mackay model           :  7.63E-009 
       Octanol/air (Koa) model:  1.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7988 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.260 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.54E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395
      Log Koc:  0.643 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.480E+005  L/mol-sec
  Ka Half-Life at pH 7:      12.647  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.719  hours
    Half-Life from Model Lake :      142.5  hours   (5.937 days)

 Removal In Wastewater Treatment:
    Total removal:               5.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                4.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            4.39         1000       
   Water     49.8            360          1000       
   Soil      48.7            720          1000       
   Sediment  0.0939          3.24e+003    0          
     Persistence Time: 238 hr

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