ChemSpider 2D Image | (1R,3S,6Z)-9,10-Secocholesta-5(10),6,8-triene-1,3,25-triol | C27H44O3

(1R,3S,6Z)-9,10-Secocholesta-5(10),6,8-triene-1,3,25-triol

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID4942977

  • 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,6Z)-9,10-Secocholesta-5(10),6,8-trien-1,3,25-triol [German] [ACD/IUPAC Name]
(1R,3S,6Z)-9,10-Secocholesta-5(10),6,8-triene-1,3,25-triol [ACD/IUPAC Name]
(1R,3S,6Z)-9,10-Sécocholesta-5(10),6,8-triène-1,3,25-triol [French] [ACD/IUPAC Name]
4-Cyclohexene-1,3-diol, 5-[(Z)-2-[(1R,3aR,7aR)-2,3,3a,6,7,7a-hexahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-1H-inden-4-yl]ethenyl]-4-methyl-, (1S,3R)- [ACD/Index Name]
(4E,6Z,8Z)-(1S,3R)-4-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
1 α,25-Dihydroxy-previtamin D(3)
1,25-Dihydroxy-previtamin D(3)
1,25-Dihydroxytachysterol
1α,25-Dihydroxy-previtamin D3
57102-09-7 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 238.2±24.7 °C
Index of Refraction: 1.606
Molar Refractivity: 128.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12533.27
ACD/KOC (pH 5.5): 29852.67
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12533.27
ACD/KOC (pH 7.4): 29852.67
Polar Surface Area: 61 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 372.2±3.0 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) =  7.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-014  (Modified Grain method)
    Subcooled liquid VP: 6.76E-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):  0.000903
       log Kow used: 7.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30575 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 :   3.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.473E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.53  (KowWin est)
  Log Kaw used:  -4.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1741  (months      )
   Biowin4 (Primary Survey Model) :   3.1986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2165
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8354
 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):  9.01E-010 Pa (6.76E-012 mm Hg)
  Log Koa (Koawin est  ): 12.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+003 
       Octanol/air (Koa) model:  0.561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.7964 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.947 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   122.947495 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.422 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    :  5.333E+004
      Log Koc:  4.727 

 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 = 4.090 (BCF = 1.23e+004)
       log Kow used: 7.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3294  hours   (137.3 days)
    Half-Life from Model Lake : 3.611E+004  hours   (1505 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00182         0.178        1000       
   Water     1.45            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement