ChemSpider 2D Image | (1S,3R,5Z,7E,25S)-9,10-Secocholesta-5,7,10-triene-1,3,25,26-tetrol | C27H44O4

(1S,3R,5Z,7E,25S)-9,10-Secocholesta-5,7,10-triene-1,3,25,26-tetrol

  • Molecular FormulaC27H44O4
  • Average mass432.636 Da
  • Monoisotopic mass432.323975 Da
  • ChemSpider ID4446847

  • 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

(1S,3R,5Z,7E,25S)-9,10-Secocholesta-5,7,10-trien-1,3,25,26-tetrol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,25S)-9,10-Secocholesta-5,7,10-triene-1,3,25,26-tetrol [ACD/IUPAC Name]
(1S,3R,5Z,7E,25S)-9,10-Sécocholesta-5,7,10-triène-1,3,25,26-tétrol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,5S)-5,6-dihydroxy-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
9,10-Secocholesta-5,7,10(19)-triene-1,3,25,26-tetrol, (1α,3β,5Z,7E,25S)-
(25S)-1α,25,26-trihydroxyvitamin D_3 / (25S)-1α,25S,26-trihydroxycholecalciferol
(5Z,7E)-(1S,3R,25S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25,26-tetrol

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

LMST03020296 [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: 612.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 260.7±26.1 °C
Index of Refraction: 1.560
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1446.10
ACD/KOC (pH 5.5): 6363.11
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1446.10
ACD/KOC (pH 7.4): 6363.11
Polar Surface Area: 81 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 389.2±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-015  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  0.01095
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7993 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 :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.214E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6499
   Biowin2 (Non-Linear Model)     :   0.0381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4045
   Biowin6 (MITI Non-Linear Model):   0.0382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7111
 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):  4.19E-011 Pa (3.14E-013 mm Hg)
  Log Koa (Koawin est  ): 12.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+004 
       Octanol/air (Koa) model:  0.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.8088 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.080 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    :  2.148E+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 = 4.027 (BCF = 1.065e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+005  hours   (4531 days)
    Half-Life from Model Lake : 1.186E+006  hours   (4.943E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.00198         0.107        1000       
   Water     3.56            900          1000       
   Soil      33.7            1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 2.58e+003 hr

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