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Search term: 7826339 (Found by CSID)
ChemSpider 2D Image | (1S,3R,5Z,7E,24R,25R)-25,26-Epoxy-9,10-secocholesta-5,7,10-triene-1,3,24-triol | C27H42O4

(1S,3R,5Z,7E,24R,25R)-25,26-Epoxy-9,10-secocholesta-5,7,10-triene-1,3,24-triol

  • Molecular FormulaC27H42O4
  • Average mass430.620 Da
  • Monoisotopic mass430.308319 Da
  • ChemSpider ID7826339

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3R,5Z,7E,24R,25R)-25,26-Epoxy-9,10-secocholesta-5,7,10-trien-1,3,24-triol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,24R,25R)-25,26-Epoxy-9,10-secocholesta-5,7,10-triene-1,3,24-triol [ACD/IUPAC Name]
(1S,3R,5Z,7E,24R,25R)-25,26-Époxy-9,10-sécocholesta-5,7,10-triène-1,3,24-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,4R)-4-hydroxy-1-methyl-4-[(2R)-2-methyloxiranyl]butyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5-hydroxy-5-[(2R)-2-methyloxiran-2-yl]pentan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
(24R,25R)-25,26-epoxy-1α,24-dihydroxycholecalciferol
(24R,25R)-25,26-epoxy-1α,24-dihydroxyvitamin D3 / (24R,25R)-25,26-epoxy-1α,24-dihydroxycholecalciferol
(5Z,7E)-(1S,3R,24R,25R)-25,26-epoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol
5-(2-{1-[4-Hydroxy-1-methyl-4-(2-methyl-oxiranyl)-butyl]-7a-methyl-octahydro-inden-4-ylidene}-ethylidene)-4-methylene-cyclohexane-1,3-diol

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

LMST03020181 [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: 588.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.8±6.0 kJ/mol
Flash Point: 309.8±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1409.52
ACD/KOC (pH 5.5): 6247.47
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1409.52
ACD/KOC (pH 7.4): 6247.47
Polar Surface Area: 73 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 379.7±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.002028
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4605 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.437E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -7.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3035
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2822
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3062
 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):  2.43E-010 Pa (1.82E-012 mm Hg)
  Log Koa (Koawin est  ): 14.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+004 
       Octanol/air (Koa) model:  163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.4701 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.163 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    :  1.269E+004
      Log Koc:  4.103 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.784E-002  L/mol-sec
  Ka Half-Life at pH 7:       7.889  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.794 (BCF = 6.223e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.214E+006  hours   (1.339E+005 days)
    Half-Life from Model Lake : 3.506E+007  hours   (1.461E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.00169         0.106        1000       
   Water     2.15            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69              8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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