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Search term: MF = 'C_{16}H_{12}O_{6}S'
ChemSpider 2D Image | 2-(10,10-Dioxido-1-phenoxathiinyl)-2-oxoethyl acetate | C16H12O6S

2-(10,10-Dioxido-1-phenoxathiinyl)-2-oxoethyl acetate

  • Molecular FormulaC16H12O6S
  • Average mass332.328 Da
  • Monoisotopic mass332.035461 Da
  • ChemSpider ID8958099

More details:

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

2-(10,10-Dioxido-1-phenoxathiinyl)-2-oxoethyl acetate [ACD/IUPAC Name]
2-(10,10-Dioxido-1-phenoxathiinyl)-2-oxoethyl-acetat [German] [ACD/IUPAC Name]
2-(10,10-dioxidophenoxathiin-1-yl)-2-oxoethyl acetate
Acétate de 2-(10,10-dioxydo-1-phénoxathiinyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Ethanone, 2-(acetyloxy)-1-(10,10-dioxido-1-phenoxathiinyl)- [ACD/Index Name]
Acetic acid 2-(10,10-dioxo-10H-10λ*6*-phenoxathiin-1-yl)-2-oxo-ethyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 546.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.4±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.82
ACD/KOC (pH 5.5): 619.38
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.82
ACD/KOC (pH 7.4): 619.38
Polar Surface Area: 95 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 231.7±3.0 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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  9.491
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -10.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9023
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4875
   Biowin6 (MITI Non-Linear Model):   0.2358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0725
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 12.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6583 E-12 cm3/molecule-sec
      Half-Life =     4.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  745.9
      Log Koc:  2.873 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.093 (BCF = 1.238)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+009  hours   (5.852E+007 days)
    Half-Life from Model Lake : 1.532E+010  hours   (6.384E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       4.84e-005       96.6         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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