ChemSpider 2D Image | (3aR,6aS)-1-[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl]tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide | C9H14N2O4S3

(3aR,6aS)-1-[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl]tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide

  • Molecular FormulaC9H14N2O4S3
  • Average mass310.414 Da
  • Monoisotopic mass310.011566 Da
  • ChemSpider ID10058199

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,6aS) 5,5-Dioxyde de 1-[(3R)-1,1-dioxydotétrahydro-3-thiophényl]tétrahydro-1H-thiéno[3,4-d]imidazole-2(3H)-thione [French] [ACD/IUPAC Name]
(3aR,6aS)-1-[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-thion-5,5-dioxid [German] [ACD/IUPAC Name]
(3aR,6aS)-1-[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl]tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide [ACD/IUPAC Name]
1H-Thieno[3,4-d]imidazole-2(3H)-thione, tetrahydro-1-[(3R)-tetrahydro-1,1-dioxido-3-thienyl]-, 5,5-dioxide, (3aR,6aS)- [ACD/Index Name]

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

ZINC04227008 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 639.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.8±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 69.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.31
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.42
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.42
Polar Surface Area: 132 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 87.3±5.0 dyne/cm
Molar Volume: 182.0±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) =  -1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-008 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):  1.34e+005
       log Kow used: -1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9275e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.64  (KowWin est)
  Log Kaw used:  -13.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8099
   Biowin2 (Non-Linear Model)     :   0.7845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0513
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2135
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 11.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  0.057 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.6739 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.42
      Log Koc:  1.561 

 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: -1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.28E+011  hours   (1.783E+010 days)
    Half-Life from Model Lake : 4.669E+012  hours   (1.946E+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       1.26e-006       1.33         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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