InChI=1/C3H7NO4S/c1-4-2-3-7-9(5,6)8-4/h2-3H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	276574
Empirical Formula:	C₃H₇NO₄S
Molecular Weight:	153.157
Nominal Mass:	153 Da
Average Mass:	153.157 Da
Monoisotopic Mass:	153.009578 Da

Systematic Name:

4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide

SMILES:

O=S1(=O)OCCN(O1)C Copy

InChI:

InChI=1/C3H7NO4S/c1-4-2-3-7-9(5,6)8-4/h2-3H2,1H3 Copy

InChIKey:

LIEZEINCCPGIFR-UHFFFAOYAT

Std. InChI:

InChI=1S/C3H7NO4S/c1-4-2-3-7-9(5,6)8-4/h2-3H2,1H3 Copy

Std. InChIKey:

LIEZEINCCPGIFR-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	-1.45	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	64.22 Å²
Index of Refraction:	1.478	Molar Refractivity:	30.07 cm³
Molar Volume:	106.1 cm³	Polarizability:	11.92 10^-24cm³
Surface Tension:	40 dyne/cm	Density:	1.442 g/cm³
Flash Point:	73.7 °C	Enthalpy of Vaporization:	43.45 kJ/mol
Boiling Point:	198.3 °C at 760 mmHg	Vapour Pressure:	0.363 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.012  (Modified Grain method)
    Subcooled liquid VP: 0.0254 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):  4.579e+005
       log Kow used: -0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3815e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.281E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -6.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.6972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.1973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5165
 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):  3.39 Pa (0.0254 mm Hg)
  Log Koa (Koawin est  ): 5.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-007 
       Octanol/air (Koa) model:  4.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.2E-005 
       Mackay model           :  7.09E-005 
       Octanol/air (Koa) model:  3.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.7530 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.26
      Log Koc:  1.656 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.103E+004  hours   (2126 days)
    Half-Life from Model Lake : 5.568E+005  hours   (2.32E+004 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       0.191           3.26         1000       
   Water     42.7            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 450 hr

SimBioSys LASSO