ChemSpider 2D Image | (1R,3S,5E)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-4-Hydroxy-2-butanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol | C23H36O3

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

  • Molecular FormulaC23H36O3
  • Average mass360.530 Da
  • Monoisotopic mass360.266449 Da
  • ChemSpider ID4943236
  • 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,5E)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-4-Hydroxy-2-butanyl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5E)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-4-Hydroxy-2-butanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5E)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-4-Hydroxy-2-butanyl]-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)-3-hydroxy-1-methylpropyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5E)- [ACD/Index Name]
1,23-Dihydroxy-24,25,26,27-tetranorvitamin D3
1,23-Dtnv-D3
24-Nor-9,10-secochola-5,7,10(19)-triene-1,3,23-triol, (1α,3β,5Z,7E)-
97903-37-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 234.5±24.7 °C
Index of Refraction: 1.561
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 794.50
ACD/KOC (pH 5.5): 4144.65
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 794.50
ACD/KOC (pH 7.4): 4144.65
Polar Surface Area: 61 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 326.9±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-013  (Modified Grain method)
    Subcooled liquid VP: 6.12E-011 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):  0.06561
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.366 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 :   9.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.189E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -5.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8682
   Biowin2 (Non-Linear Model)     :   0.3821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4522
   Biowin6 (MITI Non-Linear Model):   0.0816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3493
 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):  8.16E-009 Pa (6.12E-011 mm Hg)
  Log Koa (Koawin est  ): 11.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  0.0341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.9722 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.252 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    :  1.441E+004
      Log Koc:  4.159 

 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 = 3.728 (BCF = 5348)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+004  hours   (468.4 days)
    Half-Life from Model Lake : 1.228E+005  hours   (5117 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.00237         0.107        1000       
   Water     5.44            900          1000       
   Soil      40.1            1.8e+003     1000       
   Sediment  54.5            8.1e+003     0          
     Persistence Time: 2.17e+003 hr




                    

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