ChemSpider 2D Image | S-18986 | C10H12N2O2S

S-18986

  • Molecular FormulaC10H12N2O2S
  • Average mass224.279 Da
  • Monoisotopic mass224.061951 Da
  • ChemSpider ID553445

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3aS)-2,3,3a,4-Tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-5,5-dioxid [German] [ACD/IUPAC Name]
(3aS)-2,3,3a,4-Tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide [ACD/IUPAC Name]
(6S)-8λ6-thia-2,7-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-8,8-dione
(6S)-8λ6-thia-2,7-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-8,8-dione
175340-20-2 [RN]
1H-Pyrrolo[2,1-c][1,2,4]benzothiadiazine, 2,3,3a,4-tetrahydro-, 5,5-dioxide, (3aS)- [ACD/Index Name]
5,5-Dioxyde de (3aS)-2,3,3a,4-tétrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine [French] [ACD/IUPAC Name]
IA262432Y9
S18986
S-18986 [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 3911
      Ion Channels Tocris Bioscience 3911
      Ligand-gated Ion Channels Tocris Bioscience 3911
      Positive allosteric modulator of AMPA Tocris Bioscience 3911
      Positive allosteric modulator of AMPA receptors. Exhibits cognitive enhancing properties in rodent behavioral models. Brain penetrant. Tocris Bioscience 3911

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

Density: 1.5±0.1 g/cm3
Boiling Point: 399.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.7±28.7 °C
Index of Refraction: 1.678
Molar Refractivity: 57.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.87
ACD/KOC (pH 5.5): 74.04
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 73.95
Polar Surface Area: 58 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 152.6±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-006  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  8535
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7342.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -4.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4355
   Biowin2 (Non-Linear Model)     :   0.0833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0646
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9411
 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):  0.0072 Pa (5.4E-005 mm Hg)
  Log Koa (Koawin est  ): 4.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  2.39E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0148 
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  1.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.0641 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.4
      Log Koc:  2.393 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      732.2  hours   (30.51 days)
    Half-Life from Model Lake :       8113  hours   (338.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.14            1.49         1000       
   Water     52.4            900          1000       
   Soil      47.4            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 563 hr

Click to predict properties on the Chemicalize site


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