ChemSpider 2D Image | 22:23-Dihydrovitamin D2 | C28H46O

22:23-Dihydrovitamin D2

  • Molecular FormulaC28H46O
  • Average mass398.664 Da
  • Monoisotopic mass398.354858 Da
  • ChemSpider ID4574179
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


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

(3b,5Z,7E)-9,10-Secoergosta-5,7,10(19)-trien-3-ol
(3S,5Z,7E,20R)-9,10-Secoergosta-5,7,10-trien-3-ol [German] [ACD/IUPAC Name]
(3S,5Z,7E,20R)-9,10-Secoergosta-5,7,10-trien-3-ol [ACD/IUPAC Name]
(3S,5Z,7E,20R)-9,10-Sécoergosta-5,7,10-trién-3-ol [French] [ACD/IUPAC Name]
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-campestatrien-3-ol
208-127-5 [EINECS]
22:23-Dihydrovitamin D2
511-28-4 [RN]
Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,4S)-1,4,5-trimethylhexyl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)- [ACD/Index Name]
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:33237 [DBID]
LMST03030001 [DBID]
LMST03060001 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 219.2±16.5 °C
Index of Refraction: 1.521
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.07
ACD/LogD (pH 5.5): 8.88
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1604661.00
ACD/LogD (pH 7.4): 8.88
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1604661.00
Polar Surface Area: 20 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 413.7±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) =  10.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    MP  (exp database):  97 deg C
    Subcooled liquid VP: 6.52E-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):  8.016e-006
       log Kow used: 10.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.573E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.66  (KowWin est)
  Log Kaw used:  -1.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5325
   Biowin2 (Non-Linear Model)     :   0.0370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0764
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3447
 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):  8.69E-007 Pa (6.52E-009 mm Hg)
  Log Koa (Koawin est  ): 12.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45 
       Octanol/air (Koa) model:  0.899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.3795 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.378 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616249 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.654 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (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: 10.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000305 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.87  hours
    Half-Life from Model Lake :      231.5  hours   (9.644 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       0.00589         0.389        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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