ChemSpider 2D Image | 24-Hydroxycalcitriol | C27H44O4

24-Hydroxycalcitriol

  • Molecular FormulaC27H44O4
  • Average mass432.636 Da
  • Monoisotopic mass432.323975 Da
  • ChemSpider ID4949843

  • 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

24-Hydroxycalcitriol
(1S,3R,5Z,7E,24R)-9,10-Secocholesta-5,7,10-trien-1,3,24,25-tetrol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,24R)-9,10-Secocholesta-5,7,10-triene-1,3,24,25-tetrol [ACD/IUPAC Name]
(1S,3R,5Z,7E,24R)-9,10-Sécocholesta-5,7,10-triène-1,3,24,25-tétrol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
56142-94-0 [RN]
calcitetrol
(1-α,3-β,5Z,7E,24R)-10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol
1-α,24R,25-Trihydroxyvitamin D3
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
More...

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

EPA Pesticide Chemical Code 079011 [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: 607.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 258.5±26.1 °C
Index of Refraction: 1.559
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1140.59
ACD/KOC (pH 5.5): 5369.00
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1140.59
ACD/KOC (pH 7.4): 5369.00
Polar Surface Area: 81 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 389.8±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-015  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  0.01265
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.719 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]:  1.872E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.409
      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)    :   0.2554
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0085
 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):  9.57E-011 Pa (7.18E-013 mm Hg)
  Log Koa (Koawin est  ): 12.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E+004 
       Octanol/air (Koa) model:  0.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.2744 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.970 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    :  1.81E+005
      Log Koc:  5.258 

 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 = 3.971 (BCF = 9349)
       log Kow used: 6.07 (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:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.00201         0.106        1000       
   Water     3.82            900          1000       
   Soil      34.5            1.8e+003     1000       
   Sediment  61.6            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement