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Search term: MF = 'C_{11}H_{12}O_{5}S'
ChemSpider 2D Image | 1,1-Dioxidotetrahydro-3-thiophenyl phenyl carbonate | C11H12O5S

1,1-Dioxidotetrahydro-3-thiophenyl phenyl carbonate

  • Molecular FormulaC11H12O5S
  • Average mass256.275 Da
  • Monoisotopic mass256.040558 Da
  • ChemSpider ID2347580

More details:

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

1,1-Dioxidotetrahydro-3-thiophenyl phenyl carbonate [ACD/IUPAC Name]
1,1-Dioxidotetrahydro-3-thiophenyl-phenylcarbonat [German] [ACD/IUPAC Name]
1,1-dioxidotetrahydrothiophen-3-yl phenyl carbonate
Carbonate de 1,1-dioxydotétrahydro-3-thiophényle et de phényle [French] [ACD/IUPAC Name]
Carbonic acid, phenyl tetrahydro-1,1-dioxido-3-thienyl ester [ACD/Index Name]
(1,1-dioxothiolan-3-yl) phenyl carbonate
1,1-dioxidotetrahydro-3-thienyl phenyl carbonate
1,1-dioxothiolan-3-yl phenoxyformate
1-hydroxy-1-oxothiolan-3-yl phenoxyformate
76924-21-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00120503 [DBID]
EU-0013411 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 467.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.4±28.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 60.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 2.31
    ACD/KOC (pH 5.5): 63.32
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 2.31
    ACD/KOC (pH 7.4): 63.32
    Polar Surface Area: 78 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 54.3±5.0 dyne/cm
    Molar Volume: 183.4±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-006  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  1.19e+004
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5579.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7536
   Biowin2 (Non-Linear Model)     :   0.7629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0624
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2565
 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):  0.004 Pa (3E-005 mm Hg)
  Log Koa (Koawin est  ): 6.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00075 
       Octanol/air (Koa) model:  8.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0264 
       Mackay model           :  0.0566 
       Octanol/air (Koa) model:  6.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3906 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  512.3
      Log Koc:  2.710 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.207E+004  hours   (2586 days)
    Half-Life from Model Lake : 6.773E+005  hours   (2.822E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.181           14.8         1000       
   Water     46.5            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.091           8.1e+003     0          
     Persistence Time: 884 hr

    Click to predict properties on the Chemicalize site


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