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ChemSpider 2D Image | 3-(1,1-Dioxidotetrahydro-3-thiophenyl)-6-(hydroxymethyl)-3,4-dihydropyrano[2,3-e][1,3]oxazin-8(2H)-one | C12H15NO6S

3-(1,1-Dioxidotetrahydro-3-thiophenyl)-6-(hydroxymethyl)-3,4-dihydropyrano[2,3-e][1,3]oxazin-8(2H)-one

  • Molecular FormulaC12H15NO6S
  • Average mass301.316 Da
  • Monoisotopic mass301.062012 Da
  • ChemSpider ID3730594

More details:

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

3-(1,1-Dioxidotetrahydro-3-thiophenyl)-6-(hydroxymethyl)-3,4-dihydropyrano[2,3-e][1,3]oxazin-8(2H)-on [German] [ACD/IUPAC Name]
3-(1,1-Dioxidotetrahydro-3-thiophenyl)-6-(hydroxymethyl)-3,4-dihydropyrano[2,3-e][1,3]oxazin-8(2H)-one [ACD/IUPAC Name]
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-6-(hydroxymethyl)-3,4-dihydropyrano[2,3-e][1,3]oxazin-8(2H)-one
3-(1,1-Dioxydotétrahydro-3-thiophényl)-6-(hydroxyméthyl)-3,4-dihydropyrano[2,3-e][1,3]oxazin-8(2H)-one [French] [ACD/IUPAC Name]
Pyrano[2,3-e]-1,3-oxazin-8(2H)-one, 3,4-dihydro-6-(hydroxymethyl)-3-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
3-(1,1-dioxothiolan-3-yl)-6-(hydroxymethyl)-2,4-dihydropyrano[2,3-e][1,3]oxazin-8-one
3-[6-(hydroxymethyl)-8-oxo-2H,4H-pyrano[2,3-e]1,3-oxazin-3-yl]thiolane-1,1-dione
690640-64-3 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 641.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.5±6.0 kJ/mol
Flash Point: 341.8±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.49
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.49
Polar Surface Area: 102 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 190.4±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) =  -3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-011  (Modified Grain method)
    Subcooled liquid VP: 2.84E-009 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):  1e+006
       log Kow used: -3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.27  (KowWin est)
  Log Kaw used:  -15.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1303
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1794
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6205
 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):  3.79E-007 Pa (2.84E-009 mm Hg)
  Log Koa (Koawin est  ): 12.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92 
       Octanol/air (Koa) model:  0.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6375 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.669E+014  hours   (6.953E+012 days)
    Half-Life from Model Lake : 1.821E+015  hours   (7.586E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.46e-008       0.743        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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