ChemSpider 2D Image | (3S,5Z,7E,23R,25S)-3,25-Dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10-trien-26-one | C27H40O4

(3S,5Z,7E,23R,25S)-3,25-Dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10-trien-26-one

  • Molecular FormulaC27H40O4
  • Average mass428.604 Da
  • Monoisotopic mass428.292664 Da
  • ChemSpider ID7826303

  • 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

(3S,5Z,7E,23R,25S)-3,25-Dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10-trien-26-on [German] [ACD/IUPAC Name]
(3S,5Z,7E,23R,25S)-3,25-Dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10-trien-26-one [ACD/IUPAC Name]
(3S,5Z,7E,23R,25S)-3,25-Dihydroxy-23,26-époxy-9,10-sécocholesta-5,7,10-trién-26-one [French] [ACD/IUPAC Name]
2(3H)-Furanone, dihydro-3-hydroxy-3-methyl-5-[(2R)-2-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]propyl]-, (3S,5R)- [ACD/Index Name]
(23R,25S)-25-hydroxyvitamin D3 26,23-lactone / (23R,25S)-25-hydroxycholecalciferol 26,23-lactone
(5Z,7E)-(3S,23R,25S)-3,25-dihydroxy-9,10-seco-5,7,10(19)-cholestatrieno-26,23-lactone

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

LMST03020117 [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: 586.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 190.9±20.8 °C
Index of Refraction: 1.561
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2650.82
ACD/KOC (pH 5.5): 9818.63
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2650.81
ACD/KOC (pH 7.4): 9818.61
Polar Surface Area: 67 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 378.6±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-015  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  0.006212
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12077 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.799E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -3.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5085
   Biowin2 (Non-Linear Model)     :   0.2097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1279  (months      )
   Biowin4 (Primary Survey Model) :   3.2809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3292
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1227
 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):  2.13E-010 Pa (1.6E-012 mm Hg)
  Log Koa (Koawin est  ): 9.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+004 
       Octanol/air (Koa) model:  0.000813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.9246 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.677 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    :  1.091E+004
      Log Koc:  4.038 

 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 = 4.272 (BCF = 1.871e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.02  hours   (2.459 days)
    Half-Life from Model Lake :      817.5  hours   (34.06 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00124         0.108        1000       
   Water     2               1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 4.23e+003 hr

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