ChemSpider 2D Image | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-8-Hydroxy-8-methyl-2-nonanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol | C29H48O3

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-8-Hydroxy-8-methyl-2-nonanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol

  • Molecular FormulaC29H48O3
  • Average mass444.690 Da
  • Monoisotopic mass444.360352 Da
  • ChemSpider ID7826467
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-8-Hydroxy-8-methyl-2-nonanyl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-8-Hydroxy-8-methyl-2-nonanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-8-Hydroxy-8-méthyl-2-nonanyl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(5Z,7E)-(1S,3R)-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)-
114694-09-6 [RN]
1α,25-dihydroxy-24a,24b-dihomovitamin D3 / 1α,25-dihydroxy-24a,24b-dihomocholecalciferol

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

LMST03020421 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 586.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 242.4±24.7 °C
Index of Refraction: 1.543
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49327.87
ACD/KOC (pH 5.5): 79597.15
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49327.87
ACD/KOC (pH 7.4): 79597.15
Polar Surface Area: 61 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 424.1±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) =  8.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-015  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  7.479e-005
       log Kow used: 8.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020691 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 :   5.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.644E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.59  (KowWin est)
  Log Kaw used:  -4.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4854
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1121  (months      )
   Biowin4 (Primary Survey Model) :   3.1582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2573
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8974
 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):  1.99E-010 Pa (1.49E-012 mm Hg)
  Log Koa (Koawin est  ): 13.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+004 
       Octanol/air (Koa) model:  4.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.2646 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.380 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616249 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.654 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    :  3.678E+005
      Log Koc:  5.566 

 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 = 2.637 (BCF = 433.1)
       log Kow used: 8.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2284  hours   (95.18 days)
    Half-Life from Model Lake :  2.51E+004  hours   (1046 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00384         0.383        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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