ChemSpider 2D Image | spiroxasone | C24H34O3S

spiroxasone

  • Molecular FormulaC24H34O3S
  • Average mass402.590 Da
  • Monoisotopic mass402.222870 Da
  • ChemSpider ID21652
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

1748
6673-97-8 [RN]
8P0U2ZA1NQ
espiroxasona [Spanish] [INN]
Ethanethioic acid, S-[(7R,8R,9S,10R,13S,14S,17R)-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-10,13-dimethyl-3-oxospiro[17H-cyclopenta[a]phenanthrene-17,2'(3'H)-furan]-7-yl] ester [ACD/Index Name]
S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl] ethanethioate [ACD/IUPAC Name]
Spiro(androst-4-ene-17,2'(3'H)-furan)-3-one, 7-(acetylthio)-4',5'-dihydro-, (7α,17β)-
spiroxasone [INN] [USAN]
spiroxasone [French] [INN]
spiroxasonum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SC 15983 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 265.5±18.1 °C
Index of Refraction: 1.579
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 455.86
ACD/KOC (pH 5.5): 2784.79
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 455.86
ACD/KOC (pH 7.4): 2784.79
Polar Surface Area: 69 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 339.0±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-007 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):  0.8973
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5283 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 :   9.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.033E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -8.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3364
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0909
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1703
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 12.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.6371 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 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): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9505
      Log Koc:  3.978 

 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 = 2.471 (BCF = 295.9)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+007  hours   (5.23E+005 days)
    Half-Life from Model Lake : 1.369E+008  hours   (5.705E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00163         1.91         1000       
   Water     4.14            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.43            3.89e+004    0          
     Persistence Time: 7.69e+003 hr




                    

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