ChemSpider 2D Image | (4R,4aS,6R,7R,8aS)-7-Hydroxy-6-isopropenyl-4,4a-dimethyloctahydro-2(1H)-naphthalenone | C15H24O2

(4R,4aS,6R,7R,8aS)-7-Hydroxy-6-isopropenyl-4,4a-dimethyloctahydro-2(1H)-naphthalenone

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID166622
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(4R,4aS,6R,7R,8aS)-7-Hydroxy-6-isopropényl-4,4a-diméthyloctahydro-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
(4R,4aS,6R,7R,8aS)-7-Hydroxy-6-isopropenyl-4,4a-dimethyloctahydro-2(1H)-naphthalenone [ACD/IUPAC Name]
(4R,4aS,6R,7R,8aS)-7-Hydroxy-6-isopropenyl-4,4a-dimethyloctahydro-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
2(1H)-Naphthalenone, octahydro-7-hydroxy-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6R,7R,8aS)- [ACD/Index Name]
(4R,4AS,6R,7R,8AS)-7-HYDROXY-4,4A-DIMETHYL-6-(PROP-1-EN-2-YL)OCTAHYDRONAPHTHALEN-2(1H)-ONE
2(1H)-Naphthalenone, octahydro-7-hydroxy-4,4a-dimethyl-6-(1-methylethenyl)-, (4R-(4α,4aα,6β,7β,8aβ))-
69847-01-4 [RN]
8β-Hydroxy-4β(H),10β(H),5α-eremophil-11-en-2-one
Tsuwabukinonol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 322.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.4±6.0 kJ/mol
Flash Point: 136.9±20.5 °C
Index of Refraction: 1.503
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.62
ACD/KOC (pH 5.5): 625.76
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.62
ACD/KOC (pH 7.4): 625.76
Polar Surface Area: 37 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 232.2±3.0 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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 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):  188.9
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  287.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -6.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6167
   Biowin2 (Non-Linear Model)     :   0.1969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4978
   Biowin6 (MITI Non-Linear Model):   0.1798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4653
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 9.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.000893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.0667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5203 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.418 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.2
      Log Koc:  2.026 

 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 = 1.719 (BCF = 52.33)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.7E+004  hours   (4042 days)
    Half-Life from Model Lake : 1.058E+006  hours   (4.41E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0447          2.52         1000       
   Water     15              900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.469           8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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