ChemSpider 2D Image | (5Z)-6-Methyl-8-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-5-octen-2-one | C23H38O

(5Z)-6-Methyl-8-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-5-octen-2-one

  • Molecular FormulaC23H38O
  • Average mass330.547 Da
  • Monoisotopic mass330.292267 Da
  • ChemSpider ID17460913

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(5Z)-6-Méthyl-8-[(8aS)-2,5,5,8a-tétraméthyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-5-octén-2-one [French] [ACD/IUPAC Name]
(5Z)-6-Methyl-8-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-5-octen-2-one [ACD/IUPAC Name]
(5Z)-6-Methyl-8-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-5-octen-2-on [German] [ACD/IUPAC Name]
5-Octen-2-one, 6-methyl-8-[(8aS)-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl]-, (5Z)- [ACD/Index Name]
(Z)-8-[(8AS)-2,5,5,8A-TETRAMETHYL-1,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL]-6-METHYLOCT-5-EN-2-ONE

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 414.8±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 157.3±7.0 °C
    Index of Refraction: 1.480
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.39
    ACD/LogD (pH 5.5): 7.77
    ACD/BCF (pH 5.5): 474157.78
    ACD/KOC (pH 5.5): 402158.53
    ACD/LogD (pH 7.4): 7.77
    ACD/BCF (pH 7.4): 474157.78
    ACD/KOC (pH 7.4): 402158.53
    Polar Surface Area: 17 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 29.4±3.0 dyne/cm
    Molar Volume: 366.5±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) =  7.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-006  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  0.001214
       log Kow used: 7.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.99  (KowWin est)
  Log Kaw used:  -0.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2291
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0220  (months      )
   Biowin4 (Primary Survey Model) :   3.0417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2980
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1459
 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):  0.00683 Pa (5.12E-005 mm Hg)
  Log Koa (Koawin est  ): 8.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000439 
       Octanol/air (Koa) model:  0.000195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0156 
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  0.0154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.6750 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.054E+005
      Log Koc:  5.313 

 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 = 3.452 (BCF = 2832)
       log Kow used: 7.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.21  hours
    Half-Life from Model Lake :      176.6  hours   (7.357 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00268         0.258        1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

    Click to predict properties on the Chemicalize site


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