ChemSpider 2D Image | (3aS)-3a-Methyl-2,3a,4,5,7,13-hexahydro-3H-cyclopenta[h]isothiochromeno[4,3-c]isothiochromen-3-one | C20H18OS2

(3aS)-3a-Methyl-2,3a,4,5,7,13-hexahydro-3H-cyclopenta[h]isothiochromeno[4,3-c]isothiochromen-3-one

  • Molecular FormulaC20H18OS2
  • Average mass338.486 Da
  • Monoisotopic mass338.079895 Da
  • ChemSpider ID119694

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3aS)-3a-Methyl-2,3a,4,5,7,13-hexahydro-3H-cyclopenta[h]isothiochromeno[4,3-c]isothiochromen-3-on [German] [ACD/IUPAC Name]
(3aS)-3a-Methyl-2,3a,4,5,7,13-hexahydro-3H-cyclopenta[h]isothiochromeno[4,3-c]isothiochromen-3-one [ACD/IUPAC Name]
(3aS)-3a-Méthyl-2,3a,4,5,7,13-hexahydro-3H-cyclopenta[h]isothiochroméno[4,3-c]isothiochromén-3-one [French] [ACD/IUPAC Name]
3H-Indeno[5',4':4,5]thiopyrano[3,2-c][2]benzothiopyran-3-one, 2,3a,4,5,7,13-hexahydro-3a-methyl-, (3aS)- [ACD/Index Name]
1,6-Deto
1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one
3H-Indeno(5',4':4,5)thiopyrano(3,2-c)(2)benzothiopyran-3-one, 2,3a,4,5,7,13-hexahydro-3a-methyl-, (±)-
87303-94-4 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 611.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 272.1±21.6 °C
Index of Refraction: 1.721
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2399.18
ACD/KOC (pH 5.5): 9142.08
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2399.18
ACD/KOC (pH 7.4): 9142.08
Polar Surface Area: 68 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 248.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-009  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  1.178
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.516 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4093
   Biowin2 (Non-Linear Model)     :   0.0185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2166  (months      )
   Biowin4 (Primary Survey Model) :   3.1837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0468
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9122
 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):  3.63E-005 Pa (2.72E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0827 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.2608 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.258 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   224.546249 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.349 Min
   Fraction sorbed to airborne particulates (phi): 0.809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.394E+005
      Log Koc:  5.144 

 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 = 2.717 (BCF = 521.5)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.248E+005  hours   (2.603E+004 days)
    Half-Life from Model Lake : 6.816E+006  hours   (2.84E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.00261         0.104        1000       
   Water     11.8            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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