ChemSpider 2D Image | (1R,2R,8aS)-1-(3-Hydroxy-3-methyl-4-penten-1-yl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol | C20H36O2

(1R,2R,8aS)-1-(3-Hydroxy-3-methyl-4-penten-1-yl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol

  • Molecular FormulaC20H36O2
  • Average mass308.499 Da
  • Monoisotopic mass308.271515 Da
  • ChemSpider ID17459988

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(1R,2R,8aS)-1-(3-Hydroxy-3-méthyl-4-pentén-1-yl)-2,5,5,8a-tétraméthyldécahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(1R,2R,8aS)-1-(3-Hydroxy-3-methyl-4-penten-1-yl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol [ACD/IUPAC Name]
(1R,2R,8aS)-1-(3-Hydroxy-3-methyl-4-penten-1-yl)-2,5,5,8a-tetramethyldecahydro-2-naphthalinol [German] [ACD/IUPAC Name]
1-Naphthalenepropanol, α-ethenyldecahydro-2-hydroxy-α,2,5,5,8a-pentamethyl-, (1R,2R,8aS)- [ACD/Index Name]
(1R,2R,8aS)-1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol
(1R,2R,8aS)-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
(1R,2R,8aS)-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol
(1R,2R,8aS)-1-(3-Hydroxy-3-methyl-pent-4-enyl)-2,5,5,8a-tetramethyl-decahydro-naphthalen-2-ol
1-(3-hydroxy-3-methyl-pent-4-enyl)-2,5,5,8a-tetramethyl-decalin-2-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL354048/

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 398.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±6.0 kJ/mol
    Flash Point: 169.1±15.0 °C
    Index of Refraction: 1.490
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.54
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3723.43
    ACD/KOC (pH 5.5): 12522.03
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3723.43
    ACD/KOC (pH 7.4): 12522.03
    Polar Surface Area: 40 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 323.2±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00306  (Modified Grain method)
    MP  (exp database):  96-98 deg C
    BP  (exp database):  218-220 deg C
    Subcooled liquid VP: 0.0149 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):  0.08174
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4915 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 :   3.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -3.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1350
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6689  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3078
   Biowin6 (MITI Non-Linear Model):   0.0563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5885
 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):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 9.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  0.00193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6749 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.188 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): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  747
      Log Koc:  2.873 

 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 = 3.923 (BCF = 8368)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      332.5  hours   (13.85 days)
    Half-Life from Model Lake :       3774  hours   (157.3 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.38  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       0.022           4.26         1000       
   Water     1.6             4.32e+003    1000       
   Soil      47.4            8.64e+003    1000       
   Sediment  50.9            3.89e+004    0          
     Persistence Time: 8.79e+003 hr

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