ChemSpider 2D Image | 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one | C13H20O2

2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one

  • Molecular FormulaC13H20O2
  • Average mass208.297 Da
  • Monoisotopic mass208.146332 Da
  • ChemSpider ID4479542

More details:

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

1-Oxaspiro[4.5]dec-6-en-8-one, 2,6,10,10-tetramethyl- [ACD/Index Name]
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-on [German] [ACD/IUPAC Name]
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one [ACD/IUPAC Name]
2,6,10,10-Tétraméthyl-1-oxaspiro[4.5]déc-6-én-8-one [French] [ACD/IUPAC Name]
(6S,9S)-Theaspirone
153925-96-3 [RN]
19377-59-4 [RN]
24399-19-7 [RN]
50763-74-1 [RN]
CIS-(1)-2,6,10,10-TETRAMETHYL-1-OXASPIRO(4,5)DEC-6-EN-8-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 305.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 125.6±21.4 °C
Index of Refraction: 1.498
Molar Refractivity: 59.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.45
ACD/KOC (pH 5.5): 847.10
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.45
ACD/KOC (pH 7.4): 847.10
Polar Surface Area: 26 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 33.9±5.0 dyne/cm
Molar Volume: 203.7±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00265  (Modified Grain method)
    Subcooled liquid VP: 0.00764 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):  102.7
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.072E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -5.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0600
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2084  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4263
   Biowin6 (MITI Non-Linear Model):   0.2180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1939
 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):  1.02 Pa (0.00764 mm Hg)
  Log Koa (Koawin est  ): 8.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-006 
       Octanol/air (Koa) model:  6.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.00507 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5029 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.388 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.31
      Log Koc:  1.766 

 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 = 1.632 (BCF = 42.86)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8368  hours   (348.7 days)
    Half-Life from Model Lake : 9.141E+004  hours   (3809 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0992          2.49         1000       
   Water     18.7            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.454           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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