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Search term: C7H15NO4S (Found by molecular formula)
ChemSpider 2D Image | 4-[(2-Methoxyethyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide | C7H15NO4S

4-[(2-Methoxyethyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

  • Molecular FormulaC7H15NO4S
  • Average mass209.263 Da
  • Monoisotopic mass209.072174 Da
  • ChemSpider ID2397224

More details:

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

1,1-Dioxyde de 4-[(2-méthoxyéthyl)amino]tétrahydro-3-thiophèneol [French] [ACD/IUPAC Name]
3-Thiopheneol, tetrahydro-4-[(2-methoxyethyl)amino]-, 1,1-dioxide [ACD/Index Name]
4-[(2-Methoxyethyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide [ACD/IUPAC Name]
4-[(2-Methoxyethyl)amino]tetrahydro-3-thiophenol-1,1-dioxid [German] [ACD/IUPAC Name]
4-[(2-Methoxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
453577-53-2 [RN]
(3R,4R)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-ol
3-Hydroxy-4-((2-methoxyethyl)amino)tetrahydrothiophene 1,1-dioxide
3-hydroxy-4-[(2-methoxyethyl)amino]-1l6-thiolane-1,1-dione
3-hydroxy-4-[(2-methoxyethyl)amino]-1λ{6}-thiolane-1,1-dione
More...

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

BAS 03013072 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 422.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±6.0 kJ/mol
    Flash Point: 209.4±28.7 °C
    Index of Refraction: 1.518
    Molar Refractivity: 48.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -2.05
    ACD/LogD (pH 5.5): -2.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.14
    Polar Surface Area: 84 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 50.0±5.0 dyne/cm
    Molar Volume: 158.7±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) =  -2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-006  (Modified Grain method)
    Subcooled liquid VP: 1.1E-005 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: -2.58 (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 :   6.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.323E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.58  (KowWin est)
  Log Kaw used:  -13.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.2378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9125  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4491
   Biowin6 (MITI Non-Linear Model):   0.1406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7002
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 11.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.0254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.67 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.8927 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+012  hours   (5.674E+010 days)
    Half-Life from Model Lake : 1.485E+013  hours   (6.189E+011 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       1.58e-008       1.88         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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