ChemSpider 2D Image | bendroflumethiazide | C15H14F3N3O4S2

bendroflumethiazide

  • Molecular FormulaC15H14F3N3O4S2
  • Average mass421.415 Da
  • Monoisotopic mass421.037781 Da
  • ChemSpider ID2225

More details:

Featured data source
The Merck Index Online

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

(R)-bendroflumethiazide
(S)-bendroflumethiazide
1,1-Dioxyde de 3-benzyl-6-(trifluorométhyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
1087345-31-0 [RN]
1245935-40-3 [RN]
200-800-1 [EINECS]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-3-(phenylmethyl)-6-(trifluoromethyl)-, 1,1-dioxide [ACD/Index Name]
3-(Phenylmethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
3,4-Dihydro-3-(phenylmethyl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
373316 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5Q52X6ICJI [DBID]
994 [DBID]
DK8225000 [DBID]
UNII:5Q52X6ICJI [DBID]
8G2L3JUW5S [DBID]
B5775_SIGMA [DBID]
BRN 0373316 [DBID]
C07758 [DBID]
D00650 [DBID]
DivK1c_000274 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      C03AA01 Wikidata Q1169164

    • Target Organs:

      Carbonic anhydrase inhibitor;Potassium Channel inducer TargetMol T1204

    • Chemical Class:

      A sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2<element>H</element>-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at p osition 3 is substituted by a benzyl group. ChEBI CHEBI:3013
      A sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at p; osition 3 is subs tituted by a benzyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3013
      A sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substi tuted by a benzyl group. ChEBI CHEBI:3013

    • Bio Activity:

      CA; Calcium-activated potassium channel TargetMol T1204
      Membrane Transporter/Ion Channel; Metabolism TargetMol T1204

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

Density: 1.5±0.1 g/cm3
Boiling Point: 602.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.0±34.3 °C
Index of Refraction: 1.584
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 154.07
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.51
ACD/KOC (pH 7.4): 144.74
Polar Surface Area: 135 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 275.7±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) =  1.82
    Log Kow (Exper. database match) =  1.89
       Exper. Ref:  Berthod,A et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-012  (Modified Grain method)
    MP  (exp database):  221-223 deg C
    Subcooled liquid VP: 1.08E-009 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):  4.873
       log Kow used: 1.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  108 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.123 mg/L
    Wat Sol (Exper. database match) =  108.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.865E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (exp database)
  Log Kaw used:  -9.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0245
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5672  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7933  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6328
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0261
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 11.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  0.0845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.6714 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.394E+004
      Log Koc:  4.379 

 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 = 0.755 (BCF = 5.692)
       log Kow used: 1.89 (expkow database)

 Volatilization from Water:
    Henry LC:  5.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.181E+008  hours   (9.089E+006 days)
    Half-Life from Model Lake :  2.38E+009  hours   (9.915E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0134          1.21         1000       
   Water     28.5            4.32e+003    1000       
   Soil      71.4            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 2.15e+003 hr

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