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Search term: MF = 'C_{27}H_{44}O_{3}'

ChemSpider 2D Image | 25,26-dihydroxycholecalciferol | C27H44O3

25,26-dihydroxycholecalciferol

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID20121973
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(3S,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3,25,26-triol [German] [ACD/IUPAC Name]
(3S,5Z,7E)-9,10-Secocholesta-5,7,10-triene-3,25,26-triol [ACD/IUPAC Name]
(3S,5Z,7E)-9,10-Sécocholesta-5,7,10-triène-3,25,26-triol [French] [ACD/IUPAC Name]
1,2-Heptanediol, 2-methyl-6-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-, (6R)- [ACD/Index Name]
25,26-dihydroxycholecalciferol
9,10-Secocholesta-5,7,10(19)-triene-3,25,26-triol, (3β,5Z,7E)-
9,10-Secocholesta-5,7,10(19)-triene-3,25,26-triol, (3β,5Z,7E)-
9,10-Secocholesta-5,7,10(19)-triene-3b,25,26-triol
9,10-Secocholesta-5,7,10(19)-triene-3β,25,26-triol
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RLW81C81OQ [DBID]
UNII:RLW81C81OQ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      25,26-Dihydroxyvitamin D3(25,26-dihydroxycholecalciferol) is a metabolite of vitamin D3 with intestinal calcium transport activity. MedChem Express
      25,26-Dihydroxyvitamin D3(25,26-dihydroxycholecalciferol) is a metabolite of vitamin D3 with intestinal calcium transport activity.; IC50 value:; Target: VD metabolite; The biological activity of synthetic 24,25 and 25,26 diOHD3 was studied in vitamin D-deficient rats. MedChem Express HY-15830
      25,26-Dihydroxyvitamin D3(25,26-dihydroxycholecalciferol) is a metabolite of vitamin D3 with intestinal calcium transport activity.;IC50 value:;Target: VD metabolite;The biological activity of synthetic 24,25 and 25,26 diOHD3 was studied in vitamin D-deficient rats. The purpose of this study was to investigate the influence of small doses of both metabolites (0.125-0.250 mug) upon intestinal calcium transport and bone calcium mobilization. Both metabolites were able to increase calcium absorption in rats maintained on a calcium-deficient diet, but failed to do it in rats on a normal calcium diet. Bilateral nephrectomy suppressed this effect. The bone calcium mobilization of both derivatives was measured in vitamin D and calcium- or phosphorus-deprived rats after one intravenous dose. When serum calcium was initially low, 24,25 and 25,26 diOHD3 increased serum calcium moderately, but the increment was only significant with 24,25 diOHD3. MedChem Express HY-15830
      VD/VDR MedChem Express HY-15830
      Vitamin D Related MedChem Express HY-15830
      Vitamin D Related; MedChem Express HY-15830

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 575.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.0±6.0 kJ/mol
Flash Point: 243.7±20.5 °C
Index of Refraction: 1.549
Molar Refractivity: 124.4±0.4 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): 5.61
ACD/BCF (pH 5.5): 10891.96
ACD/KOC (pH 5.5): 26999.10
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10891.96
ACD/KOC (pH 7.4): 26999.10
Polar Surface Area: 61 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 391.3±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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-014  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  0.0006696
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -4.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.581
      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)    :   0.2982
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0033
 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):  6.8E-010 Pa (5.1E-012 mm Hg)
  Log Koa (Koawin est  ): 12.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E+003 
       Octanol/air (Koa) model:  0.935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.4660 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.646 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    :  1.299E+005
      Log Koc:  5.114 

 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 = 3.882 (BCF = 7613)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3895  hours   (162.3 days)
    Half-Life from Model Lake : 4.266E+004  hours   (1778 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0011          0.107        1000       
   Water     1.43            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.65e+003 hr




                    

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