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Search term: DMDGGSIALPNSEE-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Hydroflumethiazide | C8H8F3N3O4S2

Hydroflumethiazide

  • Molecular FormulaC8H8F3N3O4S2
  • Average mass331.292 Da
  • Monoisotopic mass330.990845 Da
  • ChemSpider ID3521

More details:

Featured data source
The Merck Index Online

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

1,1-Dioxyde de 6-(trifluorométhyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
135-09-1 [RN]
205-173-8 [EINECS]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-6-(trifluoromethyl)-, 1,1-dioxide [ACD/Index Name]
3,4-Dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
6-(Trifluormethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-(Trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
6-(Trifluorométhyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide-1,1-dioxyde [French]
6-(Trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide
DIUCARDIN [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

501CFL162R [DBID]
895 [DBID]
DK9625000 [DBID]
AIDS124694 [DBID]
AIDS-124694 [DBID]
BRN 0342692 [DBID]
C07763 [DBID]
D00654 [DBID]
DivK1c_000512 [DBID]
H8760_SIGMA [DBID]
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  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      272.5 °C Jean-Claude Bradley Open Melting Point Dataset 16573, 17310
      270.5 °C Jean-Claude Bradley Open Melting Point Dataset 21851
      272 °C (Decomposes) Jean-Claude Bradley Open Melting Point Dataset 8837
  • Miscellaneous

    • Safety:

      C03AA02 Wikidata Q3791957

    • Chemical Class:

      A benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 ; and 7 respectivel y. A diuretic with actions and uses similar to those of hydrochlorothiazide. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5784
      A benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 and 7 respectively. A diuretic with actions and uses similar to those of hydrochlorothiazide. ChEBI CHEBI:5784

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

Density: 1.7±0.1 g/cm3
Boiling Point: 531.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.3±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 62.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.06
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.12
Polar Surface Area: 135 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 197.4±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) =  0.22
    Log Kow (Exper. database match) =  0.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-010  (Modified Grain method)
    MP  (exp database):  270.5 deg C
    Subcooled liquid VP: 2.38E-007 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):  351.6
       log Kow used: 0.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  300 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11400 mg/L
    Wat Sol (Exper. database match) =  300.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.901E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (exp database)
  Log Kaw used:  -8.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1643
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8192  (months      )
   Biowin4 (Primary Survey Model) :   2.9870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3428
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2474
 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):  3.17E-005 Pa (2.38E-007 mm Hg)
  Log Koa (Koawin est  ): 9.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0945 
       Octanol/air (Koa) model:  0.000267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  0.0209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0767 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  350.7
      Log Koc:  2.545 

 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: 0.36 (expkow database)

 Volatilization from Water:
    Henry LC:  5.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.069E+007  hours   (8.622E+005 days)
    Half-Life from Model Lake : 2.257E+008  hours   (9.406E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0207          3.17         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 1.12e+003 hr

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