ChemSpider 2D Image | benzthiazide | C15H14ClN3O4S3

benzthiazide

  • Molecular FormulaC15H14ClN3O4S3
  • Average mass431.937 Da
  • Monoisotopic mass430.983490 Da
  • ChemSpider ID2253

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

1,1-Dioxyde de 3-[(benzylsulfanyl)méthyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
1TD8J48L61
202-061-0 [EINECS]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-[[(phenylmethyl)thio]methyl]-, 1,1-dioxide [ACD/Index Name]
3-[(Benzylsulfanyl)methyl]-6-chlor-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
3-[(Benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
6-chloro-3-{[(phenylmethyl)thio]methyl}-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
91-33-8 [RN]
944
BENZOTHIAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B7149_SIGMA [DBID]
C07759 [DBID]
D00651 [DBID]
DivK1c_000491 [DBID]
HSDB 3296 [DBID]
KBio1_000491 [DBID]
KBio2_000476 [DBID]
KBio2_003044 [DBID]
KBio2_005612 [DBID]
KBio3_001410 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Carbonic anhydrase inhibitor TargetMol T0782
    • Chemical Class:

      7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is u sed to treat hypertension and edema. ChEBI CHEBI:3047
    • Compound Source:

      synthetic Microsource [01500141]
    • Bio Activity:

      CA TargetMol T0782
      Metabolism TargetMol T0782
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2680 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 91338; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 697.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.5±34.3 °C
Index of Refraction: 1.735
Molar Refractivity: 104.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 14.60
ACD/KOC (pH 5.5): 220.17
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.09
Polar Surface Area: 161 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 72.6±7.0 dyne/cm
Molar Volume: 259.1±7.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-016  (Modified Grain method)
    Subcooled liquid VP: 7.38E-013 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):  2.155
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -12.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2538
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9251  (months      )
   Biowin4 (Primary Survey Model) :   2.9557  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6731
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2752
 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):  9.84E-011 Pa (7.38E-013 mm Hg)
  Log Koa (Koawin est  ): 14.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+004 
       Octanol/air (Koa) model:  220 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1627 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.46E+004
      Log Koc:  4.391 

 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 = 1.015 (BCF = 10.36)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.628E+011  hours   (1.095E+010 days)
    Half-Life from Model Lake : 2.867E+012  hours   (1.195E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0576          10.6         1000       
   Water     19.6            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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