benzthiazide C15H14ClN3O4S3 structure – Flashcards

Flashcard maker : Will Walter

C15H14ClN3O4S3 structure
Molecular Formula C15H14ClN3O4S3
Average mass 431.937 Da
Density 1.7±0.1 g/cm3
Boiling Point 697.3±65.0 °C at 760 mmHg
Flash Point 375.5±34.3 °C
Molar Refractivity 104.0±0.5 cm3
Polarizability 41.2±0.5 10-24cm3
Surface Tension 72.6±7.0 dyne/cm
Molar Volume 259.1±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      231.5 °C Jean-Claude Bradley Open Melting Point Dataset 16399, 22136
      239-243 °C LabNetwork LN01277150
  • Miscellaneous
    • Target Organs:

      Carbonic anhydrase inhibitor TargetMol T0782
    • 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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