ChemSpider 2D Image | (1S,3R,5Z,7Z,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25,28-pentol | C28H44O5

(1S,3R,5Z,7Z,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25,28-pentol

  • Molecular FormulaC28H44O5
  • Average mass460.646 Da
  • Monoisotopic mass460.318878 Da
  • ChemSpider ID4943397

  • 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,7Z,22E)-9,10-Secoergosta-5,7,10,22-tetraen-1,3,24,25,28-pentol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7Z,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25,28-pentol [ACD/IUPAC Name]
(1S,3R,5Z,7Z,22E)-9,10-Sécoergosta-5,7,10,22-tétraène-1,3,24,25,28-pentol [French] [ACD/IUPAC Name]
1,2,3-Butanetriol, 2-[(1E,3R)-3-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-1-buten-1-yl]-3-methyl-, (2S)- [ACD/Index Name]
1,24,25,28-tetrahydroxyergocalciferol
1,24,25,28-Tetrahydroxyvitamin D2
103305-10-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±6.0 kJ/mol
Flash Point: 278.1±26.1 °C
Index of Refraction: 1.581
Molar Refractivity: 132.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 453.54
ACD/KOC (pH 5.5): 2774.65
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 453.54
ACD/KOC (pH 7.4): 2774.65
Polar Surface Area: 101 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 396.3±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-017  (Modified Grain method)
    Subcooled liquid VP: 1.66E-014 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):  0.02918
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.19 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 :   4.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -7.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4526
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0247  (months      )
   Biowin4 (Primary Survey Model) :   3.1111  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3499
 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):  2.21E-012 Pa (1.66E-014 mm Hg)
  Log Koa (Koawin est  ): 13.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+006 
       Octanol/air (Koa) model:  3.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 369.1252 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 376.7252 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.863 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.442 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   224.152496 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   224.721237 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     7.362 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.343 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    :  5.38E+005
      Log Koc:  5.731 

 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 = 3.484 (BCF = 3049)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.618E+006  hours   (1.091E+005 days)
    Half-Life from Model Lake : 2.856E+007  hours   (1.19E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00179         0.104        1000       
   Water     5.9             1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  44.2            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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