ChemSpider 2D Image | (S)-tetrahydro-3H-pyrrolo[1,2-c][1,2,3]oxathiazole 1,1-dioxide | C5H9NO3S

(S)-tetrahydro-3H-pyrrolo[1,2-c][1,2,3]oxathiazole 1,1-dioxide

  • Molecular FormulaC5H9NO3S
  • Average mass163.195 Da
  • Monoisotopic mass163.030319 Da
  • ChemSpider ID10372842
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3aS)Tetrahydro-3H-pyrrolo[1,2-c][1,2,3]oxathiazol-1,1-dioxid [German] [ACD/IUPAC Name]
(3aS)Tetrahydro-3H-pyrrolo[1,2-c][1,2,3]oxathiazole 1,1-dioxide [ACD/IUPAC Name]
(S)-tetrahydro-3H-pyrrolo[1,2-c][1,2,3]oxathiazole 1,1-dioxide
1,1-Dioxyde de (3aS)tétrahydro-3H-pyrrolo[1,2-c][1,2,3]oxathiazole [French] [ACD/IUPAC Name]
132635-95-1 [RN]
3H-Pyrrolo[1,2-c][1,2,3]oxathiazole, tetrahydro-, 1,1-dioxide, (3aS)- [ACD/Index Name]
MFCD22123262 [MDL number]
(3aS)?-tetrahydro-3H-?Pyrrolo[1,?2-?c]?[1,?2,?3]?oxathiazole 1,?1-?dioxide
(3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole 1,1-dioxide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 254.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 108.0±22.6 °C
    Index of Refraction: 1.575
    Molar Refractivity: 35.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.14
    ACD/LogD (pH 5.5): 0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.76
    ACD/LogD (pH 7.4): 0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.76
    Polar Surface Area: 55 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 107.5±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) =  -0.13
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  264.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  70.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00466  (Modified Grain method)
        Subcooled liquid VP: 0.0124 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):  8.614e+004
           log Kow used: -0.13 (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 :   2.25E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.162E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.13  (KowWin est)
      Log Kaw used:  -4.036  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.906
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6699
       Biowin2 (Non-Linear Model)     :   0.6663
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8385  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6123  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3180
       Biowin6 (MITI Non-Linear Model):   0.2028
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3955
     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):  1.65 Pa (0.0124 mm Hg)
      Log Koa (Koawin est  ): 3.906
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.81E-006 
           Octanol/air (Koa) model:  1.98E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  6.55E-005 
           Mackay model           :  0.000145 
           Octanol/air (Koa) model:  1.58E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.3415 E-12 cm3/molecule-sec
          Half-Life =     0.526 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.310 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000105 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  94.27
          Log Koc:  1.974 
     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: -0.13 (estimated)
     Volatilization from Water:
        Henry LC:  2.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      333.7  hours   (13.9 days)
        Half-Life from Model Lake :       3748  hours   (156.2 days)
     Removal In Wastewater Treatment:
        Total removal:               1.98  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.13  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.63            12.6         1000       
       Water     47.5            360          1000       
       Soil      50.7            720          1000       
       Sediment  0.0876          3.24e+003    0          
         Persistence Time: 341 hr

    Click to predict properties on the Chemicalize site