ChemSpider 2D Image | tipredane | C22H31FO2S2

tipredane

  • Molecular FormulaC22H31FO2S2
  • Average mass410.609 Da
  • Monoisotopic mass410.174957 Da
  • ChemSpider ID5293158

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11b,17a)-17-(Ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)androsta-1,4-dien-3-one
(11β,17α)-17-(Ethylsulfanyl)-9-fluor-11-hydroxy-17-(methylsulfanyl)androsta-1,4-dien-3-on [German] [ACD/IUPAC Name]
(11β,17α)-17-(Ethylsulfanyl)-9-fluoro-11-hydroxy-17-(methylsulfanyl)androsta-1,4-dien-3-one [ACD/IUPAC Name]
(11β,17α)-17-(Éthylsulfanyl)-9-fluoro-11-hydroxy-17-(méthylsulfanyl)androsta-1,4-dién-3-one [French] [ACD/IUPAC Name]
169D68E13P
85197-77-9 [RN]
Androsta-1,4-dien-3-one, 17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)-, (11β,17α)- [ACD/Index Name]
tipredane
(8S,9R,10S,11S,13S,14S,17R)-17-(ethylthio)-9-fluoro-11-hydroxy-10,13-dimethyl-17-(methylthio)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
(8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
More...

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

5834 [DBID]
SQ-27239 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 283.4±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 113.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1307.32
ACD/KOC (pH 5.5): 5919.77
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1307.32
ACD/KOC (pH 7.4): 5919.76
Polar Surface Area: 88 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 331.7±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
    Subcooled liquid VP: 8.48E-010 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):  0.1391
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30256 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 :   4.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.389E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0181
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5808  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7488  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2629
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7545
 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):  1.13E-007 Pa (8.48E-010 mm Hg)
  Log Koa (Koawin est  ): 15.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.5 
       Octanol/air (Koa) model:  1.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4636 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.98E+004
      Log Koc:  4.600 

 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 = 3.156 (BCF = 1433)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+009  hours   (9.946E+007 days)
    Half-Life from Model Lake : 2.604E+010  hours   (1.085E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000952        2.99         1000       
   Water     2.94            4.32e+003    1000       
   Soil      82.4            8.64e+003    1000       
   Sediment  14.6            3.89e+004    0          
     Persistence Time: 9.25e+003 hr

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