ChemSpider 2D Image | (3R,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-yl hydrogen sulfate | C27H44O4S

(3R,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-yl hydrogen sulfate

  • Molecular FormulaC27H44O4S
  • Average mass464.701 Da
  • Monoisotopic mass464.296021 Da
  • ChemSpider ID4945057
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3R,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-yl hydrogen sulfate [ACD/IUPAC Name]
(3R,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-ylhydrogensulfat [German] [ACD/IUPAC Name]
Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, hydrogen sulfate, (1R,3Z)- [ACD/Index Name]
Hydrogénosulfate de (3R,5Z,7E)-9,10-sécocholesta-5,7,10-trién-3-yle [French] [ACD/IUPAC Name]
[(1R,3Z)-3-{2-[(1R,3AS,4E,7AR)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXYL]OXIDANESULFONIC ACID
10529-43-8 [RN]
9,10-Secocholesta-5,7,10(19)-trien-3-ol, hydrogen sulfate, (3β,5Z,7E)-
cholecalciferol sulfate
Vitamin D3 sulfate
Vitamin D3 sulfoconjugate

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.537
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 10.05
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 308.89
ACD/KOC (pH 5.5): 213.34
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 308.89
ACD/KOC (pH 7.4): 213.34
Polar Surface Area: 72 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 421.9±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-014  (Modified Grain method)
    Subcooled liquid VP: 5.04E-012 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):  0.0002196
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.351E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -4.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3424
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9601  (months      )
   Biowin4 (Primary Survey Model) :   3.0238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3343
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2060
 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):  6.72E-010 Pa (5.04E-012 mm Hg)
  Log Koa (Koawin est  ): 12.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+003 
       Octanol/air (Koa) model:  0.671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.4722 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.453 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.958E+007
      Log Koc:  7.695 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1821  hours   (75.87 days)
    Half-Life from Model Lake : 2.004E+004  hours   (835.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00397         0.395        1000       
   Water     1.41            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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