ChemSpider 2D Image | (1S,3R,5Z,7E,9xi,20R)-20-[(5-Hydroxy-5-methylhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol | C28H46O4

(1S,3R,5Z,7E,9ξ,20R)-20-[(5-Hydroxy-5-methylhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol

  • Molecular FormulaC28H46O4
  • Average mass446.662 Da
  • Monoisotopic mass446.339600 Da
  • ChemSpider ID7826434

  • 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

(1S,3R,5Z,7E,9ξ,20R)-20-[(5-Hydroxy-5-methylhexyl)oxy]-9,10-secopregna-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ,20R)-20-[(5-Hydroxy-5-methylhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ,20R)-20-[(5-Hydroxy-5-méthylhexyl)oxy]-9,10-sécoprégna-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1R)-1-[(5-hydroxy-5-methylhexyl)oxy]ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
(5Z,7E)-(1S,3R,20R)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19) -cholestatrien-1,3,25-triol
132014-43-8 [RN]
1α,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol
1α,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epivitamin D3 / 1α,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol
1α,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epivitamin D3/1α,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol

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

KH 1049 [DBID]
LMST03020382 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 590.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 310.6±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3026.45
ACD/KOC (pH 5.5): 10795.61
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3026.45
ACD/KOC (pH 7.4): 10795.61
Polar Surface Area: 70 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 414.0±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.002259
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3468 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 :   3.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.440E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -6.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1371
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0991  (months      )
   Biowin4 (Primary Survey Model) :   3.1456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2035
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1807
 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):  1.92E-010 Pa (1.44E-012 mm Hg)
  Log Koa (Koawin est  ): 13.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+004 
       Octanol/air (Koa) model:  11.5 
   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 = 328.9999 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.408 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    :  2.001E+004
      Log Koc:  4.301 

 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 = 4.566 (BCF = 3.68e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.437E+005  hours   (1.432E+004 days)
    Half-Life from Model Lake :  3.75E+006  hours   (1.562E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00113         0.106        1000       
   Water     1.66            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.5e+003 hr

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