ChemSpider 2D Image | MFCD09802330 | C5H11NO3S

MFCD09802330

  • Molecular FormulaC5H11NO3S
  • Average mass165.211 Da
  • Monoisotopic mass165.045959 Da
  • ChemSpider ID5415314
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,4S) 1,1-Dioxyde de 4-(méthylamino)tétrahydro-3-thiophèneol [French] [ACD/IUPAC Name]
(3S,4S)-4-(Methylamino)tetrahydro-3-thiopheneol 1,1-dioxide [ACD/IUPAC Name]
(3S,4S)-4-(Methylamino)tetrahydro-3-thiophenol-1,1-dioxid [German] [ACD/IUPAC Name]
(3S,4S)-4-(methylamino)tetrahydrothiophene-3-ol 1,1-dioxide
3-Thiopheneol, tetrahydro-4-(methylamino)-, 1,1-dioxide, (3S,4S)- [ACD/Index Name]
MFCD09802330
(3S,4S)-4-(methylamino)-1,1-dioxothiolan-3-ol
1212106-05-2 [RN]
1390625-25-8 [RN]
3-hydroxy-4-(methylamino)tetrahydro-1H-1λ6-thiophene-1,1-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 402.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±6.0 kJ/mol
    Flash Point: 197.4±28.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 37.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -2.13
    ACD/LogD (pH 5.5): -3.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.15
    Polar Surface Area: 75 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 52.6±5.0 dyne/cm
    Molar Volume: 119.4±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) =  -2.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  297.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  81.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.43E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000155 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: -2.30 (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 :   4.01E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.630E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.30  (KowWin est)
      Log Kaw used:  -11.785  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.485
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9815
       Biowin2 (Non-Linear Model)     :   0.9474
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0185  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7821  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4798
       Biowin6 (MITI Non-Linear Model):   0.2158
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9054
     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):  0.0207 Pa (0.000155 mm Hg)
      Log Koa (Koawin est  ): 9.485
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000145 
           Octanol/air (Koa) model:  0.00075 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00522 
           Mackay model           :  0.0115 
           Octanol/air (Koa) model:  0.0566 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  99.9184 E-12 cm3/molecule-sec
          Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.285 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00835 (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: -2.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.877E+010  hours   (7.819E+008 days)
        Half-Life from Model Lake : 2.047E+011  hours   (8.53E+009 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       9.5e-007        2.57         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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