ChemSpider 2D Image | Calcitriol | C27H44O3

Calcitriol

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID4444108
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(1a,3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol
(1R,3S)-5-{2-[(1R,3aS,7aR)-1-((R)-5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R)-5-Hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylidencyclohexan-1,3-diol
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-diméthylhexyl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylidènecyclohexane-1,3-diol
(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-trien-1,3,25-triol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol [ACD/IUPAC Name]
(1S,3R,5Z,7E)-9,10-Sécocholesta-5,7,10-triène-1,3,25-triol [French] [ACD/IUPAC Name]
(5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1a,3b,25-triol
1,25-Dihydroxyvitamin D3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17936_FLUKA [DBID]
AIDS000514 [DBID]
AIDS-000514 [DBID]
AIDS073068 [DBID]
AIDS-073068 [DBID]
AIDS109014 [DBID]
AIDS-109014 [DBID]
C01673 [DBID]
CCRIS 5522 [DBID]
CHEBI:17823 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 565.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.5±6.0 kJ/mol
Flash Point: 238.4±24.7 °C
Index of Refraction: 1.547
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11141.07
ACD/KOC (pH 5.5): 27439.70
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11141.07
ACD/KOC (pH 7.4): 27439.70
Polar Surface Area: 61 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 391.9±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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    MP  (exp database):  113 deg C
    Subcooled liquid VP: 8.76E-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):  0.0007737
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22989 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 :   3.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.432E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  -4.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.501
      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)    :   0.2420
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9494
 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):  1.17E-009 Pa (8.76E-012 mm Hg)
  Log Koa (Koawin est  ): 12.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+003 
       Octanol/air (Koa) model:  0.778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.7635 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.023 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    :  1.081E+005
      Log Koc:  5.034 

 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 = 3.982 (BCF = 9599)
       log Kow used: 7.60 (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:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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     1.44            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.65e+003 hr




                    

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