ChemSpider 2D Image | Cyclothiazide | C14H16ClN3O4S2

Cyclothiazide

  • Molecular FormulaC14H16ClN3O4S2
  • Average mass389.878 Da
  • Monoisotopic mass389.027069 Da
  • ChemSpider ID2807

More details:



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

1,1-Dioxyde de 3-(bicyclo[2.2.1]hept-5-én-2-yl)-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
218-859-7 [EINECS]
2259-96-3 [RN]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-bicyclo[2.2.1]hept-5-en-2-yl-6-chloro-3,4-dihydro-, 1,1-dioxide [ACD/Index Name]
3-(Bicyclo[2.2.1]hept-5-en-2-yl)-6-chlor-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
3-(Bicyclo[2.2.1]hept-5-en-2-yl)-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
ciclotiazida [Spanish] [INN]
cyclothiazide [French] [INN]
Cyclothiazide [INN]
cyclothiazidum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:P71U09G5BW [DBID]
722843 [DBID]
BRN 0722843 [DBID]
C12685 [DBID]
C9847_SIGMA [DBID]
D01256 [DBID]
DivK1c_000904 [DBID]
DK9610000 [DBID]
EU-0100321 [DBID]
HSDB 3310 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Therapeutical Effect:

      diuretic Microsource [01503263]
    • Drug Status:

      USP XXII, INN, BAN Microsource [01503263]
    • Compound Source:

      synthetic Microsource [01503263]
    • Bio Activity:

      AMPA selective desensitization inhibitor Tocris Bioscience 0713
      Glutamate (Ionotropic) Receptors Tocris Bioscience 713
      Ion Channels Tocris Bioscience 713
      Ligand-gated Ion Channels Tocris Bioscience 713
      Positive allosteric modulator of AMPA receptors that potently inhibits AMPA receptor desensitization. Selective for the flip variant of each of the four receptor subunits. Also available as part of th e AMPA Receptor Tocriset™. Tocris Bioscience 0713
      Positive allosteric modulator of AMPA receptors that potently inhibits AMPA receptor desensitization. Selective for the flip variant of each of the four receptor subunits. Also available as part of the AMPA Receptor Tocriset?. Tocris Bioscience 713

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 627.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.2±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 5.98
ACD/KOC (pH 5.5): 125.16
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.69
ACD/KOC (pH 7.4): 119.10
Polar Surface Area: 135 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 248.0±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) =  1.74
    Log Kow (Exper. database match) =  1.95
       Exper. Ref:  Yamazaki,M et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-012  (Modified Grain method)
    MP  (exp database):  234 deg C
    Subcooled liquid VP: 8.56E-010 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):  6.797
       log Kow used: 1.95 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.615E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (exp database)
  Log Kaw used:  -9.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1458
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9960  (months      )
   Biowin4 (Primary Survey Model) :   3.0115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4812
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2641
 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):  1.14E-007 Pa (8.56E-010 mm Hg)
  Log Koa (Koawin est  ): 11.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.3 
       Octanol/air (Koa) model:  0.0982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.3521 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.485 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5321
      Log Koc:  3.726 

 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 = 0.802 (BCF = 6.331)
       log Kow used: 1.95 (expkow database)

 Volatilization from Water:
    Henry LC:  5.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.121E+008  hours   (8.838E+006 days)
    Half-Life from Model Lake : 2.314E+009  hours   (9.642E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.0169          0.562        1000       
   Water     28.8            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 1.24e+003 hr




                    

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