ChemSpider 2D Image | 4,4-Dimethyl-1,2,3-oxathiazinane 2,2-dioxide | C5H11NO3S

4,4-Dimethyl-1,2,3-oxathiazinane 2,2-dioxide

  • Molecular FormulaC5H11NO3S
  • Average mass165.211 Da
  • Monoisotopic mass165.045959 Da
  • ChemSpider ID10175468

More details:

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

1,2,3-Oxathiazine, tetrahydro-4,4-dimethyl-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 4,4-diméthyl-1,2,3-oxathiazinane [French] [ACD/IUPAC Name]
4,4-Dimethyl-1,2,3-oxathiazinan-2,2-dioxid [German] [ACD/IUPAC Name]
4,4-Dimethyl-1,2,3-oxathiazinane 2,2-dioxide [ACD/IUPAC Name]
4,4-DIMETHYL-[1,2,3]OXATHIAZINANE 2,2-DIOXIDE
4,4-DIMETHYL-[1,2,3]-OXATHIAZINANE-2,2-DIOXIDE
4,4-dimethyl-1,2λ6,3-oxathiazinane-2,2-dione
813440-67-4 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 221.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 88.0±22.6 °C
Index of Refraction: 1.452
Molar Refractivity: 37.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.51
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.46
Polar Surface Area: 64 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 138.5±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00222  (Modified Grain method)
    Subcooled liquid VP: 0.00778 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):  1.017e+005
       log Kow used: -0.23 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.745E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -3.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4850
   Biowin2 (Non-Linear Model)     :   0.2572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3285
   Biowin6 (MITI Non-Linear Model):   0.2087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1027
 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):  1.04 Pa (0.00778 mm Hg)
  Log Koa (Koawin est  ): 3.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-006 
       Octanol/air (Koa) model:  1.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  9.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5518 E-12 cm3/molecule-sec
      Half-Life =     4.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.4
      Log Koc:  1.946 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      244.9  hours   (10.2 days)
    Half-Life from Model Lake :       2779  hours   (115.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.73            101          1000       
   Water     52.9            900          1000       
   Soil      43.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 577 hr

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