ChemSpider 2D Image | 27-Nor-9,10-secocholesta-5,7,10(19),22-tetraene-1,3,25-triol, 25-ethyl-, (1alpha,3beta,5Z,7E,22E,25S)- | C28H44O3

27-Nor-9,10-secocholesta-5,7,10(19),22-tetraene-1,3,25-triol, 25-ethyl-, (1α,3β,5Z,7E,22E,25S)-

  • Molecular FormulaC28H44O3
  • Average mass428.647 Da
  • Monoisotopic mass428.329041 Da
  • ChemSpider ID4446859
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 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,3E,6S)-6-Hydroxy-6-methyl-3-octen-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,6S)-6-Hydroxy-6-methyl-3-octen-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,6S)-6-Hydroxy-6-méthyl-3-octén-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,5S)-5-hydroxy-1,5-dimethyl-2-hepten-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
27-Nor-9,10-secocholesta-5,7,10(19),22-tetraene-1,3,25-triol, 25-ethyl-, (1α,3β,5Z,7E,22E,25S)-
(22E)-(25S)-1α,25-dihydroxy-26-methyl-22,23-didehydrovitamin D_3 / (22E)-(25S)-1α,25-dihydroxy-26-methyl-22,23-didehydrocholecalciferol
(5Z,7E,22E)-(1S,3R,25S)-26-methyl-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol

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

LMST03020324 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 244.6±24.7 °C
Index of Refraction: 1.555
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13160.13
ACD/KOC (pH 5.5): 30913.97
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13160.13
ACD/KOC (pH 7.4): 30913.97
Polar Surface Area: 61 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 401.3±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) =  7.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-014  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  0.0003782
       log Kow used: 7.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15194 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 :   3.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.983E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.88  (KowWin est)
  Log Kaw used:  -4.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4931
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1476  (months      )
   Biowin4 (Primary Survey Model) :   3.1813  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1692
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1224
 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):  3.67E-010 Pa (2.75E-012 mm Hg)
  Log Koa (Koawin est  ): 12.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E+003 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 363.1719 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 370.7719 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.205 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.770 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   236.583740 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   243.583740 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.975 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.775 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.148E+005
      Log Koc:  5.332 

 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 = 3.604 (BCF = 4018)
       log Kow used: 7.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3379  hours   (140.8 days)
    Half-Life from Model Lake : 3.703E+004  hours   (1543 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00102         0.0998       1000       
   Water     1.42            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

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