ChemSpider 2D Image | 7,7-Dioxido-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl 3-methylbenzoate | C15H14O4S2

7,7-Dioxido-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl 3-methylbenzoate

  • Molecular FormulaC15H14O4S2
  • Average mass322.399 Da
  • Monoisotopic mass322.033356 Da
  • ChemSpider ID3075437

More details:

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

3-Méthylbenzoate de 7,7-dioxydo-5,6-dihydro-4H-thiéno[2,3-b]thiopyrane-4-yle [French] [ACD/IUPAC Name]
7,7-Dioxido-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl 3-methylbenzoate [ACD/IUPAC Name]
7,7-Dioxido-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl-3-methylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3-methyl-, 5,6-dihydro-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl ester [ACD/Index Name]
1,1-dioxo-1,2,3,4-tetrahydro-1λ6-thieno[2,3-b]thiopyran-4-yl 3-methylbenzenecarboxylate
1,1-DIOXO-1,2,3,4-TETRAHYDRO-1λ6-THIENO[2,3-B]THIOPYRAN-4-YL 3-METHYLBENZENECARBOXYLATE
1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-b]thiopyran-4-yl 3-methylbenzoate
343373-68-2 [RN]
MFCD01568364 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 517.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.8±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 81.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.98
    ACD/KOC (pH 5.5): 1064.73
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.98
    ACD/KOC (pH 7.4): 1064.73
    Polar Surface Area: 97 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 61.4±5.0 dyne/cm
    Molar Volume: 226.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 6.64E-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):  38.42
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.721 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -8.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8229
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2172
   Biowin6 (MITI Non-Linear Model):   0.0710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1434
 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):  8.85E-005 Pa (6.64E-007 mm Hg)
  Log Koa (Koawin est  ): 10.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0339 
       Octanol/air (Koa) model:  0.0159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.55 
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  0.56 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3405 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.64 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4187
      Log Koc:  3.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.441E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.524  years  
  Kb Half-Life at pH 7:      15.244  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.439 (BCF = 27.51)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.611E+006  hours   (1.921E+005 days)
    Half-Life from Model Lake :  5.03E+007  hours   (2.096E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.00473         12           1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.198           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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