ChemSpider 2D Image | (1R,2S,4aR,5S,8aS)-5-(Hydroxymethyl)-1-(3-hydroxy-3-methyl-4-penten-1-yl)-2,5,8a-trimethyldecahydro-2-naphthalenol | C20H36O3

(1R,2S,4aR,5S,8aS)-5-(Hydroxymethyl)-1-(3-hydroxy-3-methyl-4-penten-1-yl)-2,5,8a-trimethyldecahydro-2-naphthalenol

  • Molecular FormulaC20H36O3
  • Average mass324.498 Da
  • Monoisotopic mass324.266449 Da
  • ChemSpider ID119087

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,2S,4aR,5S,8aS)-5-(Hydroxyméthyl)-1-(3-hydroxy-3-méthyl-4-pentén-1-yl)-2,5,8a-triméthyldécahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(1R,2S,4aR,5S,8aS)-5-(Hydroxymethyl)-1-(3-hydroxy-3-methyl-4-penten-1-yl)-2,5,8a-trimethyldecahydro-2-naphthalenol [ACD/IUPAC Name]
(1R,2S,4aR,5S,8aS)-5-(Hydroxymethyl)-1-(3-hydroxy-3-methyl-4-penten-1-yl)-2,5,8a-trimethyldecahydro-2-naphthalinol [German] [ACD/IUPAC Name]
1-Naphthalenepropanol, α-ethenyldecahydro-2-hydroxy-5-(hydroxymethyl)-α,2,5,8a-tetramethyl-, (1R,2S,4aR,5S,8aS)- [ACD/Index Name]
18-Hydroxysclareol
1-Naphthalenepropanol, α-ethenyldecahydro-2-hydroxy-5-(hydroxymethyl)-α,2,5,8a-tetramethyl-, (1R-(1α(R*),2β,4aβ,5β,8aα))-
1-NAPHTHALENEPROPANOL,A-VINYLDECAHYDRO-2-HYDROXY-5-(HYDROXYMETH YL)-A,2,5,8A-TETRAMETHYL-,(1R-(1A(R*),2SS,4ASS,5SS,8AAL PHA))-
86248-66-0 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 439.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±6.0 kJ/mol
Flash Point: 190.7±15.0 °C
Index of Refraction: 1.502
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.00
ACD/KOC (pH 5.5): 2285.98
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.00
ACD/KOC (pH 7.4): 2285.98
Polar Surface Area: 61 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 321.8±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-008 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):  1.172
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.667 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 :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.654E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0161
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7935  (months      )
   Biowin4 (Primary Survey Model) :   2.8952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4703
   Biowin6 (MITI Non-Linear Model):   0.1339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3501
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 9.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  0.00183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6685 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.048 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1484
      Log Koc:  3.171 

 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 = 2.795 (BCF = 623.3)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9254  hours   (385.6 days)
    Half-Life from Model Lake : 1.011E+005  hours   (4212 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0778          3.99         1000       
   Water     10.8            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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