ChemSpider 2D Image | Ergocalciferol | C28H44O


  • Molecular FormulaC28H44O
  • Average mass396.648 Da
  • Monoisotopic mass396.339203 Da
  • ChemSpider ID4444351
  • 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

Ergocalciferol [BAN] [INN] [JAN] [Wiki]
(+)-Vitamin D2
(1S,3Z)-4-méthylidène-3-[(2E)-2-{(1R,3aS,7aR)-7a-méthyl-1-[(1R,2E,4R)-1,4,5-triméthylhex-2-én-1-yl]octahydro-4H-indén-4-ylidène}éthylidène]cyclohexanol [French]
(3S,5Z,7E,20R,22E,24R)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol [German] [ACD/IUPAC Name]
(3S,5Z,7E,20R,22E,24R)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol [ACD/IUPAC Name]
(3S,5Z,7E,20R,22E,24R)-9,10-Sécoergosta-5,7,10,22-tétraén-3-ol [French] [ACD/IUPAC Name]

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

95220_FLUKA [DBID]
AIDS088693 [DBID]
AIDS-088693 [DBID]
bmse000510 [DBID]
C05441 [DBID]
CHEBI:28934 [DBID]
D00187 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 218.2±16.5 °C
Index of Refraction: 1.530
Molar Refractivity: 125.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.56
ACD/LogD (pH 5.5): 8.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 983937.69
ACD/LogD (pH 7.4): 8.48
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 983937.69
Polar Surface Area: 20 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 407.0±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) =  10.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-010  (Modified Grain method)
    MP  (exp database):  116.5 deg C
    Subcooled liquid VP: 5.09E-009 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):  1.259e-005
       log Kow used: 10.44 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L ( deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026078 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.628E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.44  (KowWin est)
  Log Kaw used:  -1.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5335
   Biowin2 (Non-Linear Model)     :   0.0381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1569
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5437
 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):  6.79E-007 Pa (5.09E-009 mm Hg)
  Log Koa (Koawin est  ): 12.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42 
       Octanol/air (Koa) model:  0.617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.8558 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 331.4557 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.779 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.234 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    54.616249 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    61.616249 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    30.215 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    26.783 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.505E+006
      Log Koc:  6.399 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000268 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.383  hours
    Half-Life from Model Lake :      236.6  hours   (9.86 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00468         0.308        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr


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