ChemSpider 2D Image | (+)-manool | C20H34O

(+)-manool

  • Molecular FormulaC20H34O
  • Average mass290.483 Da
  • Monoisotopic mass290.260956 Da
  • ChemSpider ID2298863
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(+)-manool
(3R)-3-Methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]-1-penten-3-ol [German] [ACD/IUPAC Name]
(3R)-3-Méthyl-5-[(1S,4aS,8aS)-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]-1-pentén-3-ol [French] [ACD/IUPAC Name]
(3R)-3-Methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-1-penten-3-ol [ACD/IUPAC Name]
1-Naphthalenepropanol, α-ethenyldecahydro-α,5,5,8a-tetramethyl-2-methylene-, (αR,1S,4aS,8aS)- [ACD/Index Name]
Labda-8(20),14-dien-13-ol, (13R)-
manool
(13R)-Labda-8(20),14-dien-13-ol
(13R)-labda-8(27),14-dien-13-ol
(13R)-manool
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

532665_ALDRICH [DBID]
NSC165961 [DBID]
  • Miscellaneous
    • Chemical Class:

      A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an <stereo>R</stereo>-hydroxy group at position 13. ChEBI CHEBI:76945

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

Density: 0.9±0.1 g/cm3
Boiling Point: 368.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.1±6.0 kJ/mol
Flash Point: 118.2±15.6 °C
Index of Refraction: 1.501
Molar Refractivity: 91.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 58105.64
ACD/KOC (pH 5.5): 89497.09
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 58105.64
ACD/KOC (pH 7.4): 89497.09
Polar Surface Area: 20 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 33.9±5.0 dyne/cm
Molar Volume: 310.3±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 8.55E-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):  0.03955
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066717 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 :   7.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -2.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0575
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9209  (months      )
   Biowin4 (Primary Survey Model) :   2.9683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3057
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3217
 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):  0.00114 Pa (8.55E-006 mm Hg)
  Log Koa (Koawin est  ): 9.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  0.000989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0868 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.0733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9833 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 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): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.662E+004
      Log Koc:  4.221 

 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 = 4.683 (BCF = 4.819e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       15.1  hours
    Half-Life from Model Lake :      307.6  hours   (12.82 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0238          2.32         1000       
   Water     1.54            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.55e+003 hr




                    

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