ChemSpider 2D Image | 18-acetoxy-1alpha-hydroxyvitamin D3 | C29H46O4

18-acetoxy-1α-hydroxyvitamin D3

  • Molecular FormulaC29H46O4
  • Average mass458.673 Da
  • Monoisotopic mass458.339600 Da
  • ChemSpider ID7826457
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,3R,5Z,7E)-1,3-Dihydroxy-9,10-secocholesta-5,7,10-trien-18-yl acetate [ACD/IUPAC Name]
(1S,3R,5Z,7E)-1,3-Dihydroxy-9,10-secocholesta-5,7,10-trien-18-yl-acetat [German] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aS)-7a-[(acetyloxy)methyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
18-acetoxy-1α-hydroxyvitamin D3
Acétate de (1S,3R,5Z,7E)-1,3-dihydroxy-9,10-sécocholesta-5,7,10-trién-18-yle [French] [ACD/IUPAC Name]
(5Z,7E)-(1S,3R)-18-acetoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
18-acetoxy-1α-hydroxycholecalciferol
18-acetoxy-1α-hydroxyvitamin D3 / 18-acetoxy-1α-hydroxycholecalciferol
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73906

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

LMST03020409 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 577.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.3±6.0 kJ/mol
Flash Point: 180.2±23.6 °C
Index of Refraction: 1.535
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41651.65
ACD/KOC (pH 5.5): 70520.55
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41651.65
ACD/KOC (pH 7.4): 70520.55
Polar Surface Area: 67 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 429.9±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) =  8.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-014  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  5.415e-005
       log Kow used: 8.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.038E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.65  (KowWin est)
  Log Kaw used:  -6.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8369
   Biowin2 (Non-Linear Model)     :   0.7479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3918
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5832
 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):  8.77E-010 Pa (6.58E-012 mm Hg)
  Log Koa (Koawin est  ): 14.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+003 
       Octanol/air (Koa) model:  134 
   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 = 308.0711 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.998 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    :  3.886E+004
      Log Koc:  4.590 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.716  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.553 (BCF = 357.5)
       log Kow used: 8.65 (estimated)

 Volatilization from Water:
    Henry LC:  2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.27E+004  hours   (2612 days)
    Half-Life from Model Lake : 6.842E+005  hours   (2.851E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00165         0.107        1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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