ChemSpider 2D Image | flumethiazide | C8H6F3N3O4S2

flumethiazide

  • Molecular FormulaC8H6F3N3O4S2
  • Average mass329.276 Da
  • Monoisotopic mass328.975189 Da
  • ChemSpider ID8644

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

1,1-Dioxyde de 6-(trifluorométhyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
1,1-Dioxyde de 6-(trifluorométhyl)-4H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
148-56-1 [RN]
205-717-4 [EINECS]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-(trifluoromethyl)-, 1,1-dioxide [ACD/Index Name]
3PA0CDS0M5
4H-1,2,4-benzothiadiazine-7-sulfonamide, 6-(trifluoromethyl)-, 1,1-dioxide [ACD/Index Name]
6-(Trifluormethyl)-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-(Trifluormethyl)-4H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-(Trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D02453 [DBID]
HSDB 2845 [DBID]
NSC 44626 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 560.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.5±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 62.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 41.86
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.02
Polar Surface Area: 135 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 69.9±7.0 dyne/cm
Molar Volume: 165.3±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-011  (Modified Grain method)
    Subcooled liquid VP: 8.08E-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):  408.9
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.622E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -8.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1634
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8236  (months      )
   Biowin4 (Primary Survey Model) :   2.9899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3441
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4069
 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):  1.08E-006 Pa (8.08E-009 mm Hg)
  Log Koa (Koawin est  ): 9.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78 
       Octanol/air (Koa) model:  0.000252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.0198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3371 E-12 cm3/molecule-sec
      Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.8
      Log Koc:  2.669 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.237E+007  hours   (9.319E+005 days)
    Half-Life from Model Lake :  2.44E+008  hours   (1.017E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.0727          14           1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 1.13e+003 hr




                    

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