ChemSpider 2D Image | (2S,5S,6S,14R)-2-Acetyl-14-methyl-12,19-disulfanylpentacyclo[10.5.3.0~1,5~.0~6,15~.0~9,14~]icos-9-en-11-one | C23H32O2S2

(2S,5S,6S,14R)-2-Acetyl-14-methyl-12,19-disulfanylpentacyclo[10.5.3.01,5.06,15.09,14]icos-9-en-11-one

  • Molecular FormulaC23H32O2S2
  • Average mass404.629 Da
  • Monoisotopic mass404.184357 Da
  • ChemSpider ID2340477

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(2S,5S,6S,14R)-2-Acetyl-14-methyl-12,19-disulfanylpentacyclo[10.5.3.01,5.06,15.09,14]icos-9-en-11-on [German] [ACD/IUPAC Name]
(2S,5S,6S,14R)-2-Acetyl-14-methyl-12,19-disulfanylpentacyclo[10.5.3.01,5.06,15.09,14]icos-9-en-11-one [ACD/IUPAC Name]
(2S,5S,6S,14R)-2-Acétyl-14-méthyl-12,19-disulfanylpentacyclo[10.5.3.01,5.06,15.09,14]icos-9-én-11-one [French] [ACD/IUPAC Name]
2,13-Propano-13H-cyclopenta[a]phenanthren-3(2H)-one, 17-acetyl-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2,19-dimercapto-10-methyl-, (8S,10R,14S,17S)- [ACD/Index Name]
134028-69-6 [RN]
18-Ethylene dithioprogesterone
18-Ethylenedithioprogesterone
Pregn-4-en-18-al, 3,20-dioxo, cyclic 18-(1,2-ethanediyl mercaptal)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.7±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 113.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1284.37
ACD/KOC (pH 5.5): 5839.97
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1030.07
ACD/KOC (pH 7.4): 4683.67
Polar Surface Area: 112 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 331.8±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-010  (Modified Grain method)
    Subcooled liquid VP: 4.29E-008 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):  0.01167
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033495 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -8.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0168
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6237  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1935
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0659
 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):  5.72E-006 Pa (4.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.524 
       Octanol/air (Koa) model:  193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.8455 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.551E+004
      Log Koc:  4.878 

 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 = 4.160 (BCF = 1.446e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.855E+007  hours   (7.728E+005 days)
    Half-Life from Model Lake : 2.023E+008  hours   (8.43E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.00139         1.24         1000       
   Water     0.981           4.32e+003    1000       
   Soil      53.9            8.64e+003    1000       
   Sediment  45.1            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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