ChemSpider 2D Image | 3-(methylamino)-1??-thiolane-1,1-dione | C5H11NO2S

3-(methylamino)-1??-thiolane-1,1-dione

  • Molecular FormulaC5H11NO2S
  • Average mass149.211 Da
  • Monoisotopic mass149.051056 Da
  • ChemSpider ID2018459

More details:

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

(1,1-DIOXO-TETRAHYDRO-1λ6-THIOPHEN-3-YL)-METHYL-AMINE
1,1-Dioxyde de N-méthyltétrahydro-3-thiophénamine [French] [ACD/IUPAC Name]
256-947-7 [EINECS]
3-(methylamino)-1??-thiolane-1,1-dione
3-Thiophenamine, tetrahydro-N-methyl-, 1,1-dioxide [ACD/Index Name]
51070-55-4 [RN]
MFCD00053546 [MDL number]
N-Methyltetrahydro-3-thiophenamin-1,1-dioxid [German] [ACD/IUPAC Name]
N-Methyltetrahydro-3-thiophenamine 1,1-dioxide [ACD/IUPAC Name]
N-methyltetrahydrothiophen-3-amine 1,1-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_004398 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 325.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 150.4±25.9 °C
    Index of Refraction: 1.500
    Molar Refractivity: 35.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.54
    ACD/LogD (pH 5.5): -3.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.57
    Polar Surface Area: 55 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 41.1±5.0 dyne/cm
    Molar Volume: 121.1±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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0181  (Modified Grain method)
    Subcooled liquid VP: 0.031 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: -1.31 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.554E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8303
   Biowin2 (Non-Linear Model)     :   0.8808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8939  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3736
   Biowin6 (MITI Non-Linear Model):   0.1874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6132
 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):  4.13 Pa (0.031 mm Hg)
  Log Koa (Koawin est  ): 6.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-007 
       Octanol/air (Koa) model:  2.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-005 
       Mackay model           :  5.81E-005 
       Octanol/air (Koa) model:  2.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1082 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.14
      Log Koc:  1.581 

 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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.502E+005  hours   (2.709E+004 days)
    Half-Life from Model Lake : 7.093E+006  hours   (2.955E+005 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       0.0242          2.73         1000       
   Water     39.5            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 555 hr

    Click to predict properties on the Chemicalize site


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