ChemSpider 2D Image | 1-Oxaspiro[2.5]octane | C7H12O

1-Oxaspiro[2.5]octane

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID8746

More details:

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

185-70-6 [RN]
1-Oxaspiro[2.5]octan [German] [ACD/IUPAC Name]
1-Oxaspiro[2.5]octane [ACD/Index Name] [ACD/IUPAC Name]
1-Oxaspiro[2.5]octane [French] [ACD/Index Name] [ACD/IUPAC Name]
Methylenecyclohexane oxide
[185-70-6] [RN]
15-(3-Iodopropyl)nonacosane [ACD/IUPAC Name]
1-Oxaspiro(2.5)octane
1-oxaspiro2.5]octane
2-methylene-1-cyclohexanolate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KP77M42CF6 [DBID]
BRN 0103121 [DBID]
CCRIS 3535 [DBID]
NSC 52756 [DBID]
NSC52756 [DBID]
UNII:KP77M42CF6 [DBID]
UNII-KP77M42CF6 [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: 140.7±8.0 °C at 760 mmHg
    Vapour Pressure: 7.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 36.2±3.0 kJ/mol
    Flash Point: 26.5±15.3 °C
    Index of Refraction: 1.478
    Molar Refractivity: 32.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.15
    ACD/KOC (pH 5.5): 142.30
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.15
    ACD/KOC (pH 7.4): 142.30
    Polar Surface Area: 13 Å2
    Polarizability: 12.7±0.5 10-24cm3
    Surface Tension: 31.1±5.0 dyne/cm
    Molar Volume: 113.4±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1452
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-004  atm-m3/mole
   Group Method:   3.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -2.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1629
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5659
   Biowin6 (MITI Non-Linear Model):   0.7307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4755
 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):  1.36E+003 Pa (10.2 mm Hg)
  Log Koa (Koawin est  ): 4.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-009 
       Octanol/air (Koa) model:  4.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-008 
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  3.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6797 E-12 cm3/molecule-sec
      Half-Life =     0.844 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.57
      Log Koc:  1.440 

 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 = 0.984 (BCF = 9.631)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000219 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.912  hours
    Half-Life from Model Lake :      131.5  hours   (5.479 days)

 Removal In Wastewater Treatment:
    Total removal:              11.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                9.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.14            20.2         1000       
   Water     27.7            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 466 hr

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