ChemSpider 2D Image | methyclothiazide | C9H11Cl2N3O4S2

methyclothiazide

  • Molecular FormulaC9H11Cl2N3O4S2
  • Average mass360.237 Da
  • Monoisotopic mass358.956787 Da
  • ChemSpider ID3978

More details:

Featured data source
The Merck Index Online

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

Methychlothiazide
1,1-Dioxyde de 6-chloro-3-(chlorométhyl)-2-méthyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
135-07-9 [RN]
205-172-2 [EINECS]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide [ACD/Index Name]
6-Chlor-3-(chlormethyl)-2-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-Chloro-3-(chloromethyl)-2-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
6-chloro-3-(chlorométhyl)-2-méthyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide-1,1-dioxyde
methyclothiazide [INN]
méthyclothiazide [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1050 [DBID]
L3H46UAC61 [DBID]
UNII:L3H46UAC61 [DBID]
AIDS126446 [DBID]
AIDS-126446 [DBID]
BRN 0765361 [DBID]
C07765 [DBID]
CI 625 [DBID]
CI-625 [DBID]
Ciba 7272-Su [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      C03AA08 Wikidata Q6823919

    • Bio Activity:

      Carbonic Anhydrase MedChem Express HY-B0562
      Methyclothiazide is a substituted benzothiadiazide, used to treat high blood pressure and fluid retention caused by various conditions including heart disease. MedChem Express
      Methyclothiazide is a substituted benzothiadiazide, used to treat high blood pressure and fluid retention caused by various conditions including heart disease.; Target: Carbonic Anhydrase; Methyclothiazide (0.1 mM) reduces Ca2+ contractures with maximal inhibition of 90.4% in SHR aortic rings with endothelium. MedChem Express HY-B0562
      Others MedChem Express HY-B0562

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

Density: 1.6±0.1 g/cm3
Boiling Point: 597.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.4±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 77.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 106.62
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 105.30
Polar Surface Area: 126 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 223.3±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) =  0.26
    Log Kow (Exper. database match) =  1.42
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-011  (Modified Grain method)
    MP  (exp database):  225 deg C
    Subcooled liquid VP: 1.35E-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):  29.27
       log Kow used: 1.42 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (exp database)
  Log Kaw used:  -9.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0485
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8884  (months      )
   Biowin4 (Primary Survey Model) :   2.9537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4313
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0637
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 11.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  0.0351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4776 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  319.7
      Log Koc:  2.505 

 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 = 0.393 (BCF = 2.474)
       log Kow used: 1.42 (expkow database)

 Volatilization from Water:
    Henry LC:  4.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.469E+008  hours   (1.029E+007 days)
    Half-Life from Model Lake : 2.694E+009  hours   (1.122E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00471         4.04         1000       
   Water     36.5            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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