ChemSpider 2D Image | (1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,25,28-tetrol | C28H44O4

(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,25,28-tetrol

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID4946195

  • 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

(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-1,3,25,28-tetrol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,25,28-tetrol [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E)-9,10-Sécoergosta-5,7,10,22-tétraène-1,3,25,28-tétrol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4R)-5-hydroxy-4-(hydroxymethyl)-1,5-dimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
9,10-Secoergosta-5,7,10(19),22-tetraen-1,3,25,28-tetrol, (1α,3β,5Z,7E,22E)-
(1R,3S)-5-[2-[(1R,3aS,7aR)-1-((E)-(1R,4R)-5-Hydroxy-4-hydroxymethyl-1,5-dimethyl-hex-2-enyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexane-1,3-diol
(5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25,28-tetrol
1,25,28-Trihydroxyvitamin D 2
104870-37-3 [RN]
1α,25,28-trihydroxyvitamin D2 / 1α,25,28-trihydroxyergocalciferol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMST03010053 [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: 620.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 262.6±26.1 °C
Index of Refraction: 1.567
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2082.74
ACD/KOC (pH 5.5): 8261.81
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2082.74
ACD/KOC (pH 7.4): 8261.81
Polar Surface Area: 81 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 399.2±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-016  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.006178
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.417 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 :   1.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.150E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -6.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6442
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1826
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1815
 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):  2.23E-011 Pa (1.67E-013 mm Hg)
  Log Koa (Koawin est  ): 12.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+005 
       Octanol/air (Koa) model:  1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 369.6514 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 377.2514 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.833 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.414 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    :  3.497E+005
      Log Koc:  5.544 

 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 = 4.183 (BCF = 1.525e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.425E+004  hours   (3927 days)
    Half-Life from Model Lake : 1.028E+006  hours   (4.285E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.00174         0.0996       1000       
   Water     2.99            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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