ChemSpider 2D Image | (3aR,6aS)Tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide | C5H8N2O3S

(3aR,6aS)Tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide

  • Molecular FormulaC5H8N2O3S
  • Average mass176.194 Da
  • Monoisotopic mass176.025558 Da
  • ChemSpider ID1266730

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,6aS) 5,5-Dioxyde de tétrahydro-1H-thiéno[3,4-d]imidazol-2(3H)-one [French] [ACD/IUPAC Name]
(3aR,6aS)Tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-on-5,5-dioxid [German] [ACD/IUPAC Name]
(3aR,6aS)Tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide [ACD/IUPAC Name]
1H-Thieno[3,4-d]imidazol-2(3H)-one, tetrahydro-, 5,5-dioxide, (3aR,6aS)- [ACD/Index Name]
MFCD18431644 [MDL number]
(3aR,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
40226-95-7 [RN]
cis-tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide

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

NSC607167 [DBID]
ZINC01610032 [DBID]
ZINC05035199 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 658.2±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 351.9±29.6 °C
    Index of Refraction: 1.544
    Molar Refractivity: 37.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.87
    ACD/LogD (pH 5.5): -1.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.84
    ACD/LogD (pH 7.4): -1.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.84
    Polar Surface Area: 84 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 118.1±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) =  -2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  6.717e+005
       log Kow used: -2.78 (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 :   3.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.727E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.78  (KowWin est)
  Log Kaw used:  -11.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6637
   Biowin2 (Non-Linear Model)     :   0.6241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8098  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2523
   Biowin6 (MITI Non-Linear Model):   0.0873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6750
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 9.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.000259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.0203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3278 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.502 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    :  14.22
      Log Koc:  1.153 

 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: -2.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.019E+010  hours   (8.411E+008 days)
    Half-Life from Model Lake : 2.202E+011  hours   (9.175E+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       9.14e-007       11           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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