InChI=1/C4H9NO2S/c1-8(6,7)5-3-2-4-5/h2-4H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	202325
Empirical Formula:	C₄H₉NO₂S
Molecular Weight:	135.1848
Nominal Mass:	135 Da
Average Mass:	135.1848 Da
Monoisotopic Mass:	135.035399 Da

Systematic Name:

1-methylsulfonylazetidine

SMILES:

O=S(=O)(N1CCC1)C Copy

InChI:

InChI=1/C4H9NO2S/c1-8(6,7)5-3-2-4-5/h2-4H2,1H3 Copy

InChIKey:

RNCROYMBTHIPDN-UHFFFAOYAY

Std. InChI:

InChI=1S/C4H9NO2S/c1-8(6,7)5-3-2-4-5/h2-4H2,1H3 Copy

Std. InChIKey:

RNCROYMBTHIPDN-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	-0.30	# 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:	3	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	45.76 Å²
Index of Refraction:	1.52	Molar Refractivity:	31.21 cm³
Molar Volume:	102.6 cm³	Polarizability:	12.37 10^-24cm³
Surface Tension:	45.4 dyne/cm	Density:	1.31 g/cm³
Flash Point:	86.1 °C	Enthalpy of Vaporization:	45.52 kJ/mol
Boiling Point:	218.8 °C at 760 mmHg	Vapour Pressure:	0.124 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.089  (Modified Grain method)
    Subcooled liquid VP: 0.115 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):  9.078e+004
       log Kow used: -0.02 (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 :   5.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -3.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.7482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3696
   Biowin6 (MITI Non-Linear Model):   0.3435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 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):  15.3 Pa (0.115 mm Hg)
  Log Koa (Koawin est  ): 3.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-007 
       Octanol/air (Koa) model:  9.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-006 
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  7.69E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4395 E-12 cm3/molecule-sec
      Half-Life =     1.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.66
      Log Koc:  1.392 

 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      115.4  hours   (4.808 days)
    Half-Life from Model Lake :       1356  hours   (56.52 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.62            34.5         1000       
   Water     46.8            360          1000       
   Soil      49.5            720          1000       
   Sediment  0.0864          3.24e+003    0          
     Persistence Time: 341 hr

SimBioSys LASSO