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

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

  • Molecular FormulaC12H16O4S2
  • Average mass288.383 Da
  • Monoisotopic mass288.049011 Da
  • ChemSpider ID4316805

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 pivalate [ACD/IUPAC Name]
7,7-Dioxido-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-ylpivalat [German] [ACD/IUPAC Name]
Pivalate de 7,7-dioxydo-5,6-dihydro-4H-thiéno[2,3-b]thiopyrane-4-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 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 pivalate
1,1-DIOXO-1,2,3,4-TETRAHYDRO-1λ6-THIENO[2,3-B]THIOPYRAN-4-YL PIVALATE
1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-b]thiopyran-4-yl 2,2-dimethylpropanoate
339019-00-0 [RN]
MFCD01568390 [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: 425.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.4±28.7 °C
Index of Refraction: 1.566
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.03
ACD/KOC (pH 5.5): 387.87
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.03
ACD/KOC (pH 7.4): 387.87
Polar Surface Area: 97 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 216.3±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  214
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  908.25 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]:  2.199E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -7.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6005
   Biowin2 (Non-Linear Model)     :   0.7807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3129
   Biowin6 (MITI Non-Linear Model):   0.1278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0372
 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):  0.00273 Pa (2.05E-005 mm Hg)
  Log Koa (Koawin est  ): 9.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.00034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0381 
       Mackay model           :  0.0807 
       Octanol/air (Koa) model:  0.0265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5275 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488.4
      Log Koc:  2.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.980E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.370  years  
  Kb Half-Life at pH 7:      73.704  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.946 (BCF = 8.841)
       log Kow used: 2.14 (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:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.0225          13.1         1000       
   Water     20.9            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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