ChemSpider 2D Image | 4-Methyl-1,2,5,11b-tetrahydroanthra[2,1-b]thiophene-6,11-dione 3,3-dioxide | C17H14O4S

4-Methyl-1,2,5,11b-tetrahydroanthra[2,1-b]thiophene-6,11-dione 3,3-dioxide

  • Molecular FormulaC17H14O4S
  • Average mass314.356 Da
  • Monoisotopic mass314.061279 Da
  • ChemSpider ID3786104

More details:

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

3,3-Dioxyde de 4-méthyl-1,2,5,11b-tétrahydroanthra[2,1-b]thiophène-6,11-dione [French] [ACD/IUPAC Name]
4-Methyl-1,2,5,11b-tetrahydroanthra[2,1-b]thiophen-6,11-dion-3,3-dioxid [German] [ACD/IUPAC Name]
4-Methyl-1,2,5,11b-tetrahydroanthra[2,1-b]thiophene-6,11-dione 3,3-dioxide [ACD/IUPAC Name]
Anthra[2,1-b]thiophene-6,11-dione, 1,2,5,11b-tetrahydro-4-methyl-, 3,3-dioxide [ACD/Index Name]
(11bR)-4-methyl-3,3-dioxo-1,2,5,11b-tetrahydronaphtho[3,2-e][1]benzothiole-6,11-dione
125220-11-3 [RN]
4-methyl-3,3-dioxo-1,2,5,11b-tetrahydronaphtho[3,2-e][1]benzothiole-6,11-dione
AC1NELKY
AGN-PC-05WIOB
MCULE-2791028786
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 603.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 413.4±24.2 °C
    Index of Refraction: 1.666
    Molar Refractivity: 79.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.73
    ACD/KOC (pH 5.5): 755.89
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.73
    ACD/KOC (pH 7.4): 755.89
    Polar Surface Area: 77 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 63.1±5.0 dyne/cm
    Molar Volume: 213.7±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  183.6
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.458 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.785E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -10.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6115
   Biowin2 (Non-Linear Model)     :   0.0862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1173
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7296
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.4606 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.6
      Log Koc:  2.365 

 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 = 0.030 (BCF = 1.071)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+009  hours   (5.029E+007 days)
    Half-Life from Model Lake : 1.317E+010  hours   (5.487E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       8.73e-005       0.249        1000       
   Water     22.4            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.0905          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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