ChemSpider 2D Image | 7,7-Dioxido-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl valerate | C12H16O4S2

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

  • Molecular FormulaC12H16O4S2
  • Average mass288.383 Da
  • Monoisotopic mass288.049011 Da
  • ChemSpider ID2944924

More details:

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

7,7-Dioxido-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl valerate [ACD/IUPAC Name]
7,7-Dioxido-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-ylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, 5,6-dihydro-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl ester [ACD/Index Name]
Valérate de 7,7-dioxydo-5,6-dihydro-4H-thiéno[2,3-b]thiopyrane-4-yle [French] [ACD/IUPAC Name]
1,1-dioxo-1,2,3,4-tetrahydro-1λ6-thieno[2,3-b]thiopyran-4-yl pentanoate
1,1-DIOXO-1,2,3,4-TETRAHYDRO-1λ6-THIENO[2,3-B]THIOPYRAN-4-YL PENTANOATE
1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-b]thiopyran-4-yl pentanoate
339018-99-4 [RN]
MFCD01568389 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 439.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.3±28.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 70.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.11
    ACD/KOC (pH 5.5): 308.81
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.11
    ACD/KOC (pH 7.4): 308.81
    Polar Surface Area: 97 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 52.5±5.0 dyne/cm
    Molar Volume: 215.8±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-005 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):  172
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  369.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -7.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8929
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9297  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3927
   Biowin6 (MITI Non-Linear Model):   0.2555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.000438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.0338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1109 E-12 cm3/molecule-sec
      Half-Life =     0.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  728.5
      Log Koc:  2.862 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     251.005  days   
  Kb Half-Life at pH 7:       6.872  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.032 (BCF = 10.77)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.075E+005  hours   (1.698E+004 days)
    Half-Life from Model Lake : 4.445E+006  hours   (1.852E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.0471          11.6         1000       
   Water     20.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.0996          3.24e+003    0          
     Persistence Time: 714 hr

    Click to predict properties on the Chemicalize site


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