ChemSpider 2D Image | 5,6-Dimethyl-8-isopropenylbicyclo(4.4.0)dec-1-en-3-one | C15H22O

5,6-Dimethyl-8-isopropenylbicyclo(4.4.0)dec-1-en-3-one

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID19575

More details:

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

2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)- [ACD/Index Name]
4,4a,5,6,7,8-Hexahydro-6-isopropenyl-4,4a-dimethyl-2(3H)-naphthalenone
4a,5-Dimethyl-1,2,3,4,4a,5,6,7-octahydro-7-keto-3-isopropenylnaphthalene
5,6-Dimethyl-8-isopropenylbicyclo(4.4.0)dec-1-en-3-one
6-Isopropényl-4,4a-diméthyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphtalénone [French] [ACD/IUPAC Name]
6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone [ACD/IUPAC Name]
6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalinon [German] [ACD/IUPAC Name]
(+)-NOOTKATONE, CRYSTALLINE
1(10),11-Eremophiladien-2-one
4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylene-ethyl)-2(3H)-naphthalenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FEMA No. 3166 [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: 318.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 142.1±18.7 °C
Index of Refraction: 1.503
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 731.06
ACD/KOC (pH 5.5): 3904.99
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 731.06
ACD/KOC (pH 7.4): 3904.99
Polar Surface Area: 17 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 32.5±5.0 dyne/cm
Molar Volume: 225.5±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00123  (Modified Grain method)
    Subcooled liquid VP: 0.00381 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):  2.375
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4665
   Biowin2 (Non-Linear Model)     :   0.0938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3715
   Biowin6 (MITI Non-Linear Model):   0.1526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7505
 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):  0.508 Pa (0.00381 mm Hg)
  Log Koa (Koawin est  ): 7.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-006 
       Octanol/air (Koa) model:  3.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.000258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1583 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2124
      Log Koc:  3.327 

 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 = 3.060 (BCF = 1148)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.643  hours
    Half-Life from Model Lake :      207.3  hours   (8.637 days)

 Removal In Wastewater Treatment:
    Total removal:              74.24  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.10  percent
    Total to Air:                1.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0787          1.52         1000       
   Water     9.93            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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