ChemSpider 2D Image | MFCD02666352 | C5H9NO3S

MFCD02666352

  • Molecular FormulaC5H9NO3S
  • Average mass163.195 Da
  • Monoisotopic mass163.030319 Da
  • ChemSpider ID2732322

More details:






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

1,1-Dioxyde de 2-méthyl-3-thiomorpholinone [French] [ACD/IUPAC Name]
2-METHYL-1,1-DIOXO-THIOMORPHOLIN-3-ONE
2-Methyl-3-thiomorpholinon-1,1-dioxid [German] [ACD/IUPAC Name]
2-Methyl-3-thiomorpholinone 1,1-dioxide [ACD/IUPAC Name]
3-Thiomorpholinone, 2-methyl-, 1,1-dioxide [ACD/Index Name]
MFCD02666352
2-methyl-1
2-Methyl-1,1-dioxo-1λ*6*-thiomorpholin-3-one
89580-08-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 503.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.0±28.2 °C
Index of Refraction: 1.481
Molar Refractivity: 35.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.78
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.52
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.52
Polar Surface Area: 72 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 125.6±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  6874
       log Kow used: -0.08 (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 :   1.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.780E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8800
   Biowin2 (Non-Linear Model)     :   0.9672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7843  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8177  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4056
   Biowin6 (MITI Non-Linear Model):   0.2816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0119
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 10.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.00409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0504 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.79
      Log Koc:  1.107 

 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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.131E+008  hours   (2.554E+007 days)
    Half-Life from Model Lake : 6.688E+009  hours   (2.787E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.88e-005       8.27         1000       
   Water     38.6            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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