ChemSpider 2D Image | (10xi)-10-[(2R)-2-Thiiranyl]estr-4-ene-3,17-dione | C20H26O2S

(10ξ)-10-[(2R)-2-Thiiranyl]estr-4-ene-3,17-dione

  • Molecular FormulaC20H26O2S
  • Average mass330.484 Da
  • Monoisotopic mass330.165344 Da
  • ChemSpider ID152917
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(10ξ)-10-[(2R)-2-Thiiranyl]estr-4-en-3,17-dion [German] [ACD/IUPAC Name]
(10ξ)-10-[(2R)-2-Thiiranyl]estr-4-ene-3,17-dione [ACD/IUPAC Name]
(10ξ)-10-[(2R)-2-Thiiranyl]estr-4-ène-3,17-dione [French] [ACD/IUPAC Name]
Estr-4-ene-3,17-dione, 10-[(2R)-thiiranyl]-, (10ξ)- [ACD/Index Name]
108180-16-1 [RN]
10-Thiirane-4-estrene-3,17-dione
10-Thiiranyl-4-estrene-3,17-dione
10-Thiiranyl-AD
Estr-4-ene-3,17-dione, 10-thiiranyl-, (10(R))-
TETD

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 215.1±20.2 °C
Index of Refraction: 1.606
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 56.01
ACD/KOC (pH 5.5): 620.86
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 56.01
ACD/KOC (pH 7.4): 620.86
Polar Surface Area: 59 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 267.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-006 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):  43.54
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.266E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -8.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2360
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9996  (months      )
   Biowin4 (Primary Survey Model) :   3.0196  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3336
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6916
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 10.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.0158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.559 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8397 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 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): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.013E+004
      Log Koc:  4.006 

 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 = 1.347 (BCF = 22.24)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.152E+006  hours   (2.564E+005 days)
    Half-Life from Model Lake : 6.712E+007  hours   (2.797E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00165         2.08         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.154           1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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