ChemSpider 2D Image | 25-Hydroxyvitamin D2 | C28H44O2

25-Hydroxyvitamin D2

  • Molecular FormulaC28H44O2
  • Average mass412.648 Da
  • Monoisotopic mass412.334137 Da
  • ChemSpider ID17216121

  • 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

25-Hydroxyvitamin D2
(3S,5Z,7E,17ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3,25-diol [German] [ACD/IUPAC Name]
(3S,5Z,7E,17ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraene-3,25-diol [ACD/IUPAC Name]
(3S,5Z,7E,17ξ,22E)-9,10-Sécoergosta-5,7,10,22-tétraène-3,25-diol [French] [ACD/IUPAC Name]
21343-40-8 [RN]
Cyclohexanol, 4-methylene-3-[(2E)-2-[(3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)- [ACD/Index Name]
25-Hydroxycalciferol
25-Hydroxyergocalciferol
25-hydroxyvitamin D
9,10-Secoergosta-5,7,10(19),22-tetraene-3b,25-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 542.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 225.9±21.4 °C
Index of Refraction: 1.543
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 76584.77
ACD/KOC (pH 5.5): 109056.02
ACD/LogD (pH 7.4): 6.73
ACD/BCF (pH 7.4): 76584.77
ACD/KOC (pH 7.4): 109056.02
Polar Surface Area: 40 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 404.1±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) =  9.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-012  (Modified Grain method)
    Subcooled liquid VP: 2.19E-010 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):  2.671e-005
       log Kow used: 9.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0096794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.074E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.35  (KowWin est)
  Log Kaw used:  -3.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3420
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0230  (months      )
   Biowin4 (Primary Survey Model) :   3.0749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0862
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7121
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 12.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 356.6194 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 364.2194 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.595 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.144 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   236.583740 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   243.583740 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.975 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.775 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.095E+005
      Log Koc:  5.039 

 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 = 1.597 (BCF = 39.56)
       log Kow used: 9.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      123.3  hours   (5.138 days)
    Half-Life from Model Lake :       1516  hours   (63.15 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00102         0.1          1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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