(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E)-9-Hydroxy-9-methyl-3-decen-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol

Molecular FormulaC₃₀H₄₈O₃
Average mass456.700 Da
Monoisotopic mass456.360352 Da
ChemSpider ID7826502

- Double-bond stereo
- 6 of 6 defined stereocentres

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

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E)-9-Hydroxy-9-methyl-3-decen-2-yl]-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,3E)-9-Hydroxy-9-methyl-3-decen-2-yl]-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,3E)-9-Hydroxy-9-méthyl-3-décén-2-yl]-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,2E)-8-hydroxy-1,8-dimethyl-2-nonen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]

(5Z,7E,22E)-(1S,3R)-24a,24b,24c-trihomo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol

1,25-Dihydroxy-24-trihomo-22-ene-vitamin D3

123963-52-0 [RN]

1α,25-dihydroxy-22,23-didehydro-24a,24b,24c-trihomocholecalciferol

1α,25-dihydroxy-22,23-didehydro-24a,24b,24c-trihomovitamin D3 /1α,25-dihydroxy-22,23-didehydro-24a,24b,24c-trihomocholecalciferol

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

LMST03020458 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.1±0.1 g/cm³
Boiling Point:	596.6±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization:	102.0±6.0 kJ/mol
Flash Point:	245.3±24.7 °C
Index of Refraction:	1.550
Molar Refractivity:	138.2±0.4 cm³
#H bond acceptors:	3
#H bond donors:	3
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	7.20
ACD/LogD (pH 5.5):	6.35
ACD/BCF (pH 5.5):	39328.21
ACD/KOC (pH 5.5):	67681.89
ACD/LogD (pH 7.4):	6.35
ACD/BCF (pH 7.4):	39328.21
ACD/KOC (pH 7.4):	67681.89
Polar Surface Area:	61 Å²
Polarizability:	54.8±0.5 10^-24cm³
Surface Tension:	44.2±5.0 dyne/cm
Molar Volume:	433.6±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) =  8.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-015  (Modified Grain method)
    Subcooled liquid VP: 4.64E-013 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):  3.649e-005
       log Kow used: 8.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013651 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 :   6.32E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.117E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.86  (KowWin est)
  Log Kaw used:  -4.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4797
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0856  (months      )
   Biowin4 (Primary Survey Model) :   3.1408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1846
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0705
 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):  6.19E-011 Pa (4.64E-013 mm Hg)
  Log Koa (Koawin est  ): 13.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E+004 
       Octanol/air (Koa) model:  6.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.4384 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 343.0384 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.958 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.450 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    54.616249 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    61.616249 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    30.215 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    26.783 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.784E+005
      Log Koc:  5.831 

 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 = 2.258 (BCF = 181.3)
       log Kow used: 8.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1982  hours   (82.58 days)
    Half-Life from Model Lake :  2.18E+004  hours   (908.4 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       0.00306         0.304        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E)-9-Hydroxy-9-methyl-3-decen-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol

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