ChemSpider 2D Image | .alpha.-Vetivone | C15H22O

α-Vetivone

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID390847

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

α-Vetivone
(4R,4aS)-4,4a-dimethyl-6-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
(4R,4aS)-6-Isopropyliden-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalinon [German] [ACD/IUPAC Name]
(4R,4aS)-6-Isopropylidène-4,4a-diméthyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphtalénone [French] [ACD/IUPAC Name]
(4R,4aS)-6-Isopropylidene-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone [ACD/IUPAC Name]
(4R,4aS)-6-Isopropylidene-4,4a-dimethyl-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
(4R-cis)-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-2(3H)-naphthalenone
?-vetivone
15764-04-2 [RN]
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R,4aS)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:WA62V77MMV [DBID]
WA62V77MMV [DBID]
C09744 [DBID]
UNII-WA62V77MMV [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: 331.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 147.1±18.7 °C
Index of Refraction: 1.510
Molar Refractivity: 66.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1166.18
ACD/KOC (pH 5.5): 5454.93
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1166.18
ACD/KOC (pH 7.4): 5454.93
Polar Surface Area: 17 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 33.3±5.0 dyne/cm
Molar Volume: 222.8±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00151  (Modified Grain method)
    MP  (exp database):  51.5 deg C
    Subcooled liquid VP: 0.00264 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):  2.148
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3573 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 :   1.96E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -2.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.026
      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)    :   0.3471
   Biowin6 (MITI Non-Linear Model):   0.1649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7225
 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):  0.352 Pa (0.00264 mm Hg)
  Log Koa (Koawin est  ): 7.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-006 
       Octanol/air (Koa) model:  2.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000308 
       Mackay model           :  0.000681 
       Octanol/air (Koa) model:  0.000208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4308 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   121.137497 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.623 Min
   Fraction sorbed to airborne particulates (phi): 0.000495 (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 = 3.099 (BCF = 1256)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000196 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.922  hours
    Half-Life from Model Lake :      188.5  hours   (7.854 days)

 Removal In Wastewater Treatment:
    Total removal:              76.18  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    73.70  percent
    Total to Air:                1.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0105          0.193        1000       
   Water     9.26            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  18.2            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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