ChemSpider 2D Image | (1R,2E,3R,5E,7Z)-17-{(1R)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol | C28H44O4S

(1R,2E,3R,5E,7Z)-17-{(1R)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol

  • Molecular FormulaC28H44O4S
  • Average mass476.712 Da
  • Monoisotopic mass476.296021 Da
  • ChemSpider ID10028207

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(1R,2E,3R,5E,7Z)-17-{(1R)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethyliden)-9,10-secoestra-5,7,16-trien-1,3-diol [German] [ACD/IUPAC Name]
(1R,2E,3R,5E,7Z)-17-{(1R)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol [ACD/IUPAC Name]
(1R,2E,3R,5E,7Z)-17-{(1R)-1-[(2-Éthyl-2-hydroxybutyl)sulfanyl]éthyl}-2-(2-hydroxyéthylidène)-9,10-sécoestra-5,7,16-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2Z)-2-[1-[(1R)-1-[(2-ethyl-2-hydroxybutyl)thio]ethyl]-3,3a,5,6,7,7a-hexahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)-, (1R,2E,3R,5E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 321.0±30.2 °C
Index of Refraction: 1.680
Molar Refractivity: 144.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3527.89
ACD/KOC (pH 5.5): 12047.74
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3527.89
ACD/KOC (pH 7.4): 12047.74
Polar Surface Area: 106 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 380.9±3.0 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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-017  (Modified Grain method)
    Subcooled liquid VP: 5E-015 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):  0.00671
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2599 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 :   1.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -8.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6289
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2014  (months      )
   Biowin4 (Primary Survey Model) :   3.2414  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7101
 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):  6.67E-013 Pa (5E-015 mm Hg)
  Log Koa (Koawin est  ): 14.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E+006 
       Octanol/air (Koa) model:  38.3 
   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 = 515.5019 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.939 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1050.393799 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.571 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.245E+005
      Log Koc:  5.916 

 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 = 3.968 (BCF = 9286)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.102E+006  hours   (2.959E+005 days)
    Half-Life from Model Lake : 7.748E+007  hours   (3.228E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.000312        0.0249       1000       
   Water     2.85            1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  61              1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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