ChemSpider 2D Image | (2R,4R,4aR,8S,8aR)-4-(Hydroxymethyl)-4,8a-dimethyl-7-methylene-8-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2-naphthalenol | C20H32O2

(2R,4R,4aR,8S,8aR)-4-(Hydroxymethyl)-4,8a-dimethyl-7-methylene-8-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2-naphthalenol

  • Molecular FormulaC20H32O2
  • Average mass304.467 Da
  • Monoisotopic mass304.240234 Da
  • ChemSpider ID17267225
  • 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

(2R,4R,4aR,8S,8aR)-4-(Hydroxymethyl)-4,8a-dimethyl-7-methylen-8-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2-naphthalinol [German] [ACD/IUPAC Name]
(2R,4R,4aR,8S,8aR)-4-(Hydroxyméthyl)-4,8a-diméthyl-7-méthylène-8-[(2E)-3-méthyl-2,4-pentadién-1-yl]décahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(2R,4R,4aR,8S,8aR)-4-(Hydroxymethyl)-4,8a-dimethyl-7-methylene-8-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2-naphthalenol [ACD/IUPAC Name]
(2R,4R,4aR,8S,8aR)-4-(hydroxymethyl)-4,8a-dimethyl-7-methylidene-8-[(2E)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalen-2-ol
1-Naphthalenemethanol, decahydro-3-hydroxy-1,4a-dimethyl-6-methylene-5-[(2E)-3-methyl-2,4-pentadien-1-yl]-, (1R,3R,4aR,5S,8aR)- [ACD/Index Name]
1-Naphthalenemethanol, decahydro-3-hydroxy-1,4a-dimethyl-6-methylene-5-[(2E)-3-methyl-2,4-pentadien-1-yl]-, (1R,3R,4aR,5S,8aR)
926896-22-2 [RN]
labda-8(17),12E,14-triene-2R,18-diol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 417.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±6.0 kJ/mol
Flash Point: 182.0±18.6 °C
Index of Refraction: 1.527
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1509.32
ACD/KOC (pH 5.5): 6560.99
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1509.32
ACD/KOC (pH 7.4): 6560.99
Polar Surface Area: 40 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 301.0±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-009  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  0.1031
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6159 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]:  1.912E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -4.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.935
      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)    :   0.5173
   Biowin6 (MITI Non-Linear Model):   0.1404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5564
 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):  1.03E-005 Pa (7.75E-008 mm Hg)
  Log Koa (Koawin est  ): 9.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  0.00211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.5259 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1103
      Log Koc:  3.042 

 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 = 3.853 (BCF = 7130)
       log Kow used: 5.91 (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:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0127          0.641        1000       
   Water     4.49            900          1000       
   Soil      37.5            1.8e+003     1000       
   Sediment  58              8.1e+003     0          
     Persistence Time: 2.36e+003 hr




                    

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