ChemSpider 2D Image | 6-Ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene | C14H22O

6-Ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID11227545

More details:






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

1-Oxaspiro[4.5]deca-3,6-diene, 6-ethyl-2,10,10-trimethyl- [ACD/Index Name]
279-344-0 [EINECS]
6-Ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-dien [German] [ACD/IUPAC Name]
6-Ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene [ACD/IUPAC Name]
6-Éthyl-2,10,10-triméthyl-1-oxaspiro[4.5]déca-3,6-diène [French] [ACD/IUPAC Name]
79893-63-3 [RN]
1-Oxaspiro[4,5]deca-3,6-diene,6-ethyl-2,10,10-trimethyl-
6-Ethyl-2,10,10-trimethyl-1-oxaspiro(4.5)deca-3,6-diene
Etaspirene

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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 272.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 115.5±25.1 °C
Index of Refraction: 1.505
Molar Refractivity: 64.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1061.25
ACD/KOC (pH 5.5): 5098.95
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1061.25
ACD/KOC (pH 7.4): 5098.95
Polar Surface Area: 9 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 31.9±5.0 dyne/cm
Molar Volume: 216.3±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0173  (Modified Grain method)
    Subcooled liquid VP: 0.0301 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.915
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.329 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 :   4.59E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.453E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -0.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0659
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3565
   Biowin6 (MITI Non-Linear Model):   0.1414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8031
 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):  4.01 Pa (0.0301 mm Hg)
  Log Koa (Koawin est  ): 5.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E-007 
       Octanol/air (Koa) model:  1.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.7E-005 
       Mackay model           :  5.98E-005 
       Octanol/air (Koa) model:  1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.0388 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 4.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1231
      Log Koc:  3.090 

 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 = 3.201 (BCF = 1588)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.00459 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.649  hours
    Half-Life from Model Lake :      138.4  hours   (5.768 days)

 Removal In Wastewater Treatment:
    Total removal:              86.72  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    68.84  percent
    Total to Air:               17.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0722          1.09         1000       
   Water     7.02            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  18.7            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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