ChemSpider 2D Image | 4-Methyl-1-oxaspiro(5.5)undecene | C11H18O

4-Methyl-1-oxaspiro(5.5)undecene

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID98225

More details:

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

1-Oxaspiro(5.5)undecene, 4-methyl-
1-Oxaspiro[5.5]undec-2-ene, 4-methyl- [ACD/Index Name]
269-401-8 [EINECS]
4-Methyl-1-oxaspiro(5.5)undecene
4-Methyl-1-oxaspiro[5.5]undec-2-en [German] [ACD/IUPAC Name]
4-Methyl-1-oxaspiro[5.5]undec-2-ene [ACD/IUPAC Name]
4-Méthyl-1-oxaspiro[5.5]undéc-2-ène [French] [ACD/IUPAC Name]
1-Oxaspiro(5.5)undec-4-ene, 4-methyl
1-OXASPIRO[5.5]UNDECENE,4-METHYL-
4-methyl-1-oxaspiro[5.5]undecene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 246.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 96.2±14.7 °C
Index of Refraction: 1.494
Molar Refractivity: 50.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.20
ACD/KOC (pH 5.5): 1681.02
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.20
ACD/KOC (pH 7.4): 1681.02
Polar Surface Area: 9 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 32.3±5.0 dyne/cm
Molar Volume: 173.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.2
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.1 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 :   1.27E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -0.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1371
   Biowin2 (Non-Linear Model)     :   0.0109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4302
   Biowin6 (MITI Non-Linear Model):   0.3506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6626
 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):  26.1 Pa (0.196 mm Hg)
  Log Koa (Koawin est  ): 4.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  3.43E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-006 
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  2.74E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1752 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 6.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.2
      Log Koc:  2.447 

 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 = 2.274 (BCF = 188)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.375  hours
    Half-Life from Model Lake :      123.1  hours   (5.13 days)

 Removal In Wastewater Treatment:
    Total removal:              85.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    15.49  percent
    Total to Air:               69.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.469           1.77         1000       
   Water     20.1            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  3.41            8.1e+003     0          
     Persistence Time: 394 hr

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