ChemSpider 2D Image | Labd-13-ene-8,15-diol | C20H36O2

Labd-13-ene-8,15-diol

  • Molecular FormulaC20H36O2
  • Average mass308.499 Da
  • Monoisotopic mass308.271515 Da
  • ChemSpider ID4581428

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,4aS,8aS)-1-[(3E)-5-Hydroxy-3-méthyl-3-pentén-1-yl]-2,5,5,8a-tétraméthyldécahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(1R,2R,4aS,8aS)-1-[(3E)-5-Hydroxy-3-methyl-3-penten-1-yl]-2,5,5,8a-tetramethyldecahydro-2-naphthalenol [ACD/IUPAC Name]
(1R,2R,4aS,8aS)-1-[(3E)-5-Hydroxy-3-methyl-3-penten-1-yl]-2,5,5,8a-tetramethyldecahydro-2-naphthalinol [German] [ACD/IUPAC Name]
10267-31-9 [RN]
2-Naphthalenol, decahydro-1-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)- [ACD/Index Name]
Labd-13-ene-8,15-diol
Labd-13-ene-8,15-diol, (8R)-trans-
(13E)-13-Labdene-8, 15-diol
(1R,2R,4aS,8aS)-1-((E)-5-hydroxy-3-methylpent-3-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol
(1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC709593 [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: 408.5±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±6.0 kJ/mol
    Flash Point: 174.9±15.8 °C
    Index of Refraction: 1.494
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4491.40
    ACD/KOC (pH 5.5): 14320.83
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4491.40
    ACD/KOC (pH 7.4): 14320.83
    Polar Surface Area: 40 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 321.5±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.06865
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5569 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 :   4.33E-006  atm-m3/mole
   Group Method:   5.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.073E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -3.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2076
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0410  (months      )
   Biowin4 (Primary Survey Model) :   3.0718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4383
   Biowin6 (MITI Non-Linear Model):   0.1369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9484
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 9.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.00171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.12 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.9464 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  938.9
      Log Koc:  2.973 

 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 = 3.991 (BCF = 9793)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      239.3  hours   (9.97 days)
    Half-Life from Model Lake :       2758  hours   (114.9 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.00601         0.493        1000       
   Water     2.74            1.44e+003    1000       
   Soil      36.3            2.88e+003    1000       
   Sediment  61              1.3e+004     0          
     Persistence Time: 3.88e+003 hr

    Click to predict properties on the Chemicalize site


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