ChemSpider 2D Image | (2S,3R,4aR,5S,8aR)-1,1,4a-Trimethyl-6-methylene-5-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2,3-naphthalenediol | C20H32O2

(2S,3R,4aR,5S,8aR)-1,1,4a-Trimethyl-6-methylene-5-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2,3-naphthalenediol

  • Molecular FormulaC20H32O2
  • Average mass304.467 Da
  • Monoisotopic mass304.240234 Da
  • ChemSpider ID552748

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3R,4aR,5S,8aR)-1,1,4a-Trimethyl-6-methylen-5-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2,3-naphthalindiol [German] [ACD/IUPAC Name]
(2S,3R,4aR,5S,8aR)-1,1,4a-Triméthyl-6-méthylène-5-[(2E)-3-méthyl-2,4-pentadién-1-yl]décahydro-2,3-naphtalènediol [French] [ACD/IUPAC Name]
(2S,3R,4aR,5S,8aR)-1,1,4a-Trimethyl-6-methylene-5-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2,3-naphthalenediol [ACD/IUPAC Name]
(2S,3R,4aR,5S,8aR)-1,1,4a-Trimethyl-6-methylene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalene-2,3-diol
2,3-Naphthalenediol, decahydro-1,1,4a-trimethyl-6-methylene-5-[(2E)-3-methyl-2,4-pentadien-1-yl]-, (2S,3R,4aR,5S,8aR)- [ACD/Index Name]
2,3-naphthalenediol, decahydro-1,1,4a-trimethyl-6-methylene-5-[(2E)-3-methyl-2,4-pentadienyl]-, (2S,3R,4aR,5S,8aR)-
1,1,4a-Trimethyl-6-methylene-5-(3-methyl-penta-2,4-dienyl)-decahydro-naphthalene-2,3-diol
2α,3α-Dihydroxy-labda-8(17),12(13),14(15)-triene
rel-(2R,3S,4aS,5R,8aS)-1,1,4a-trimethyl-6-methylene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalene-2,3-diol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 395.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.6±6.0 kJ/mol
Flash Point: 169.3±22.5 °C
Index of Refraction: 1.526
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2162.22
ACD/KOC (pH 5.5): 8486.28
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2162.22
ACD/KOC (pH 7.4): 8486.28
Polar Surface Area: 40 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 301.7±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.1191
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.727 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.031E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -4.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5522
   Biowin2 (Non-Linear Model)     :   0.0741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4610
   Biowin6 (MITI Non-Linear Model):   0.0699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5025
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 9.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.0018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.5319 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.200001 E-17 cm3/molecule-sec
      Half-Life =     0.060 Days (at 7E11 mol/cm3)
      Half-Life =      1.432 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  948.3
      Log Koc:  2.977 

 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 = 3.796 (BCF = 6259)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        444  hours   (18.5 days)
    Half-Life from Model Lake :       4990  hours   (207.9 days)

 Removal In Wastewater Treatment:
    Total removal:              91.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.013           0.633        1000       
   Water     4.86            900          1000       
   Soil      38.7            1.8e+003     1000       
   Sediment  56.4            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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