ChemSpider 2D Image | mespirenone | C25H30O4S

mespirenone

  • Molecular FormulaC25H30O4S
  • Average mass426.568 Da
  • Monoisotopic mass426.186493 Da
  • ChemSpider ID59095
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

15a,16a-Dihydro-17-hydroxy-7a-mercapto-3-oxo-3'H-cyclopropa(15,16)-17a-pregna-1,4,15-triene-21-carboxylic Acid g-Lactone Acetate
5519
87952-98-5 [RN]
E91TME2I23
Ethanethioic acid, S-[(4aR,4bS,6aS,7S,7aS,8aS,8bS,8cR,9R)-2,4',4a,4b,5',6,6a,7a,8,8a,8b,8c,9,10-tetradecahydro-4a,6a-dimethyl-2,5'-dioxospiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7(5H),2'(3'H) -furan]-9-yl] ester [ACD/Index Name]
ethanethioic acid, S-[(4aR,4bS,6aS,7S,7aS,8aS,8bS,8cR,9R)-2,4',4a,4b,5',6,6a,7a,8,8a,8b,8c,9,10-tetradecahydro-4a,6a-dimethyl-2,5'-dioxospiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7(5H),2'(3'H)-furan]-9-yl] ester
mespirenone [INN]
Mespirenone [INN]
S-[(4aR,4bS,6aS,7S,7aS,8aS,8bS,8cR,9R)-4a,6a-Dimethyl-2,5'-dioxo-2,4',4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-tetradecahydro-3'H,4aH-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-yl] ethane thioate [ACD/IUPAC Name]
S-[(4aR,4bS,6aS,7S,7aS,8aS,8bS,8cR,9R)-4a,6a-Dimethyl-2,5'-dioxo-2,4',4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-tetradecahydro-3'H,4aH-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-yl] ethanethioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SH-467 [DBID]
ZK-94679 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 314.2±19.5 °C
Index of Refraction: 1.620
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.32
ACD/KOC (pH 5.5): 1869.89
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.32
ACD/KOC (pH 7.4): 1869.89
Polar Surface Area: 86 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 327.7±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.68E-009 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):  7.088
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.283E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1737
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7379  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3202
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3293
 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):  3.57E-007 Pa (2.68E-009 mm Hg)
  Log Koa (Koawin est  ): 11.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9237 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.836 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.594E+004
      Log Koc:  4.414 

 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 = 1.527 (BCF = 33.66)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.863E+007  hours   (1.61E+006 days)
    Half-Life from Model Lake : 4.215E+008  hours   (1.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.0175          3.12         1000       
   Water     9               4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 4.59e+003 hr




                    

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