ChemSpider 2D Image | Voleneol | C15H26O2

Voleneol

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID10181995

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,4aR,5R,8aS)-2-Isopropyl-4a-methyl-8-methylendecahydro-1,5-naphthalindiol [German] [ACD/IUPAC Name]
(1S,2S,4aR,5R,8aS)-2-Isopropyl-4a-méthyl-8-méthylènedécahydro-1,5-naphtalènediol [French] [ACD/IUPAC Name]
(1S,2S,4aR,5R,8aS)-2-Isopropyl-4a-methyl-8-methylenedecahydro-1,5-naphthalenediol [ACD/IUPAC Name]
1,5-Naphthalenediol, decahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (1S,2S,4aR,5R,8aS)- [ACD/Index Name]
1β,6α-dihydroxy-4(14)-eudesmene
70389-88-7 [RN]
Voleneol
(+)1[β],6[α]-dihydroxy-4(15)-eudesmene
(1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)decahydronaphthalene-1,5-diol
[70389-88-7] [RN]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 346.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±6.0 kJ/mol
    Flash Point: 156.0±22.5 °C
    Index of Refraction: 1.514
    Molar Refractivity: 69.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 148.99
    ACD/KOC (pH 5.5): 1250.71
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 148.99
    ACD/KOC (pH 7.4): 1250.71
    Polar Surface Area: 40 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 38.3±5.0 dyne/cm
    Molar Volume: 232.1±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 5.81E-006 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):  18.35
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -4.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7676
   Biowin2 (Non-Linear Model)     :   0.5340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4845
   Biowin6 (MITI Non-Linear Model):   0.1817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1065
 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):  0.000775 Pa (5.81E-006 mm Hg)
  Log Koa (Koawin est  ): 8.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00387 
       Octanol/air (Koa) model:  3.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  0.00283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0463 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.475 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): 0.18 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.23
      Log Koc:  1.773 

 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 = 2.162 (BCF = 145.2)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1018  hours   (42.43 days)
    Half-Life from Model Lake : 1.124E+004  hours   (468.3 days)

 Removal In Wastewater Treatment:
    Total removal:              19.12  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.84  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.25            2.61         1000       
   Water     24              360          1000       
   Soil      74.1            720          1000       
   Sediment  1.68            3.24e+003    0          
     Persistence Time: 475 hr

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