ChemSpider 2D Image | (1R,3S,5E)-5-{(2E)-2-[(3aS,7aR)-1-{1-[(2-Hydroxy-2-methylpropyl)sulfanyl]-2-propanyl}-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol | C26H42O3S

(1R,3S,5E)-5-{(2E)-2-[(3aS,7aR)-1-{1-[(2-Hydroxy-2-methylpropyl)sulfanyl]-2-propanyl}-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol

  • Molecular FormulaC26H42O3S
  • Average mass434.675 Da
  • Monoisotopic mass434.285461 Da
  • ChemSpider ID4944198

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1R,3S,5E)-5-{(2E)-2-[(3aS,7aR)-1-{1-[(2-Hydroxy-2-methylpropyl)sulfanyl]-2-propanyl}-7a-methyloctahydro-4H-inden-4-yliden]ethyliden}-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5E)-5-{(2E)-2-[(3aS,7aR)-1-{1-[(2-Hydroxy-2-methylpropyl)sulfanyl]-2-propanyl}-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5E)-5-{(2E)-2-[(3aS,7aR)-1-{1-[(2-Hydroxy-2-méthylpropyl)sulfanyl]-2-propanyl}-7a-méthyloctahydro-4H-indén-4-ylidène]éthylidène}-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(3aS,7aR)-octahydro-1-[2-[(2-hydroxy-2-methylpropyl)thio]-1-methylethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5E)- [ACD/Index Name]
1,25-Dihydroxy-23-thiavitamin D3
1,25-DTVD3
1,3-Cyclohexanediol, 4-methylene-5-(2-(octahydro-1-(2-((2-hydroxy-2-methylpropyl)thio)-1-methylethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R-(1α(S*),3aβ,4E(Z(1R*,3S*)),7aα))-
1α,25-Dihydroxy-23-thiavitamin D3
4-Methylene-5-(2-(octahydro-1-(2-((2-hydroxy-2-methylpropyl)thio)-1-methylethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-1,3-cyclohexanediol (1R-(1α(S*),3aβ,4E(Z(1R*,3S*)),7aα))-
87480-00-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 601.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 291.0±30.2 °C
Index of Refraction: 1.570
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5278.05
ACD/KOC (pH 5.5): 16074.56
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5278.05
ACD/KOC (pH 7.4): 16074.56
Polar Surface Area: 86 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 389.5±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-014  (Modified Grain method)
    Subcooled liquid VP: 1.68E-012 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):  0.003472
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65717 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 :   1.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1343  (months      )
   Biowin4 (Primary Survey Model) :   3.1726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1389
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9754
 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):  2.24E-010 Pa (1.68E-012 mm Hg)
  Log Koa (Koawin est  ): 13.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+004 
       Octanol/air (Koa) model:  16.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.9164 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.723 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.081E+005
      Log Koc:  5.034 

 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 = 4.466 (BCF = 2.922e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.563E+005  hours   (2.734E+004 days)
    Half-Life from Model Lake :  7.16E+006  hours   (2.983E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.00114         0.106        1000       
   Water     1.75            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  66.9            1.3e+004     0          
     Persistence Time: 4.44e+003 hr

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