ChemSpider 2D Image | 4-(3-Hydroxy-3-methyl-4-penten-1-yl)-4a,8,8-trimethyl-3-methylenedecahydro-1-naphthalenol | C20H34O2

4-(3-Hydroxy-3-methyl-4-penten-1-yl)-4a,8,8-trimethyl-3-methylenedecahydro-1-naphthalenol

  • Molecular FormulaC20H34O2
  • Average mass306.483 Da
  • Monoisotopic mass306.255890 Da
  • ChemSpider ID452681

More details:

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

1-Naphthalenepropanol, α-ethenyldecahydro-4-hydroxy-α,5,5,8a-tetramethyl-2-methylene- [ACD/Index Name]
4-(3-Hydroxy-3-methyl-4-penten-1-yl)-4a,8,8-trimethyl-3-methylendecahydro-1-naphthalinol [German] [ACD/IUPAC Name]
4-(3-Hydroxy-3-méthyl-4-pentén-1-yl)-4a,8,8-triméthyl-3-méthylènedécahydro-1-naphtalénol [French] [ACD/IUPAC Name]
4-(3-Hydroxy-3-methyl-4-penten-1-yl)-4a,8,8-trimethyl-3-methylenedecahydro-1-naphthalenol [ACD/IUPAC Name]
1-Naphthalenepropanol, α-ethenyldecahydro-4-hydroxy-α,5,5,8a-tetramethyl-2-methylene-, [1S-[1α(R),4β,4aβ,8aα]]-
1-Naphthalenepropanol, α-ethenyldecahydro-4-hydroxy-α,5,5,8a-tetramethyl-2-methylene-, [1S-[1α(R*),4β,4aβ,8aα]]-
4-(3-Hydroxy-3-methyl-4-pentenyl)-4a,8,8-trimethyl-3-methylenedecahydro-1-naphthalenol
4-(3-hydroxy-3-methylpent-4-en-1-yl)-4a,8,8-trimethyl-3-methylidenedecahydronaphthalen-1-ol
Labda-8(20),14-diene-6α,13-diol, (13S)-
larixol

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

  • Gas Chromatography

    • Retention Index (Kovats):

      2204 (estimated with error: 41) NIST Spectra mainlib_29393, replib_42639
      2222 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 200 C; CAS no: 1438660; Active phase: OV-101; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Kosyukova, L.V.; Khorguani, T.V., Retention indices of diterpenes isolated from resins of coniferous trees, Zh. Anal. Khim., 44(9), 1989, 1309-1313, In original 1622-1626.) NIST Spectra nist ri
      2238 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 210 C; CAS no: 1438660; Active phase: OV-101; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Kosyukova, L.V.; Khorguani, T.V., Retention indices of diterpenes isolated from resins of coniferous trees, Zh. Anal. Khim., 44(9), 1989, 1309-1313, In original 1622-1626.) NIST Spectra nist ri
      3266 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 200 C; CAS no: 1438660; Active phase: Carbowax 20M; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Kosyukova, L.V.; Khorguani, T.V., Retention indices of diterpenes isolated from resins of coniferous trees, Zh. Anal. Khim., 44(9), 1989, 1309-1313, In original 1622-1626.) NIST Spectra nist ri
      3270 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 190 C; CAS no: 1438660; Active phase: Carbowax 20M; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Kosyukova, L.V.; Khorguani, T.V., Retention indices of diterpenes isolated from resins of coniferous trees, Zh. Anal. Khim., 44(9), 1989, 1309-1313, In original 1622-1626.) NIST Spectra nist ri

    • Retention Index (Linear):

      2264 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 1438660; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Demetzos, C.; Angelopoulou, D.; Perdetzoglou, D., A comparative study of the essential oils of Cistus salviifolius in several populations of Crete (Greece), Biochem. Syst. Ecol., 30, 2002, 651-665.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 405.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.9±6.0 kJ/mol
Flash Point: 174.2±16.4 °C
Index of Refraction: 1.515
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2679.63
ACD/KOC (pH 5.5): 9894.89
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2679.63
ACD/KOC (pH 7.4): 9894.89
Polar Surface Area: 40 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 37.6±5.0 dyne/cm
Molar Volume: 308.3±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-008  (Modified Grain method)
    Subcooled liquid VP: 3.4E-007 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):  0.09133
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -3.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2086
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0455  (months      )
   Biowin4 (Primary Survey Model) :   3.0747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4120
   Biowin6 (MITI Non-Linear Model):   0.0770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0295
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 9.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9829 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  831.4
      Log Koc:  2.920 

 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 = 3.890 (BCF = 7759)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      377.2  hours   (15.72 days)
    Half-Life from Model Lake :       4262  hours   (177.6 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.025           2.14         1000       
   Water     3.11            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  58              1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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