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Search term: 7826510 (Found by CSID)
ChemSpider 2D Image | (1S,3R,5Z,7E,9xi,20S)-20-[(3-Hydroxy-3-propylhexyl)sulfanyl]-9,10-secopregna-5,7,10-triene-1,3-diol | C30H50O3S

(1S,3R,5Z,7E,9ξ,20S)-20-[(3-Hydroxy-3-propylhexyl)sulfanyl]-9,10-secopregna-5,7,10-triene-1,3-diol

  • Molecular FormulaC30H50O3S
  • Average mass490.781 Da
  • Monoisotopic mass490.348053 Da
  • ChemSpider ID7826510

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3R,5Z,7E,9ξ,20S)-20-[(3-Hydroxy-3-propylhexyl)sulfanyl]-9,10-secopregna-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ,20S)-20-[(3-Hydroxy-3-propylhexyl)sulfanyl]-9,10-secopregna-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ,20S)-20-[(3-Hydroxy-3-propylhexyl)sulfanyl]-9,10-sécoprégna-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-[(3-hydroxy-3-propylhexyl)thio]ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(5Z,7E)-(1S,3R)-26,27-diethyl-9,10-seco-22-thia-5,7,10(19)-cholestatriene-1,3,25-triol
26,27-diethyl-1α,25-dihydroxy-22-thiacholecalciferol
26,27-diethyl-1α,25-dihydroxy-22-thiavitamin D3 / 26,27-diethyl-1α,25-dihydroxy-22-thiacholecalciferol

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

LMST03020466 [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: 626.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 303.5±30.2 °C
Index of Refraction: 1.558
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.80
ACD/BCF (pH 5.5): 86376.80
ACD/KOC (pH 5.5): 118864.66
ACD/LogD (pH 7.4): 6.80
ACD/BCF (pH 7.4): 86376.80
ACD/KOC (pH 7.4): 118864.66
Polar Surface Area: 86 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 454.0±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) =  8.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-016  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  3.215e-005
       log Kow used: 8.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052762 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 :   5.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.415E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.67  (KowWin est)
  Log Kaw used:  -6.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4635
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0103  (months      )
   Biowin4 (Primary Survey Model) :   3.0917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1696
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8714
 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):  6.21E-012 Pa (4.66E-014 mm Hg)
  Log Koa (Koawin est  ): 15.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E+005 
       Octanol/air (Koa) model:  486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.6051 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.544 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 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    :  1.452E+006
      Log Koc:  6.162 

 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 = 2.518 (BCF = 329.6)
       log Kow used: 8.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.244E+005  hours   (9350 days)
    Half-Life from Model Lake : 2.448E+006  hours   (1.02E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00108         0.106        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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