Chlorothiazide C7H6ClN3O4S2 structure

C7H6ClN3O4S2 structure
Molecular Formula C7H6ClN3O4S2
Average mass 295.723 Da
Density 2.0±0.1 g/cm3
Boiling Point 608.8±65.0 °C at 760 mmHg
Flash Point 322.0±34.3 °C
Molar Refractivity 61.8±0.5 cm3
Polarizability 24.5±0.5 10-24cm3
Surface Tension 96.6±7.0 dyne/cm
Molar Volume 144.5±7.0 cm3

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

Density: 2.0±0.1 g/cm3
Boiling Point: 608.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 322.0±34.3 °C
Index of Refraction: 1.801
Molar Refractivity: 61.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.09
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.14
Polar Surface Area: 135 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 96.6±7.0 dyne/cm
Molar Volume: 144.5±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) = -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 536.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 229.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.09E-011 (Modified Grain method)
 Subcooled liquid VP: 3.29E-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): 1206
 log Kow used: -0.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 515.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.05E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.743E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.02 (KowWin est)
 Log Kaw used: -9.781 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.761
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1906
 Biowin2 (Non-Linear Model) : 0.0060
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2041 (months )
 Biowin4 (Primary Survey Model) : 3.1474 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2903
 Biowin6 (MITI Non-Linear Model): 0.0006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0046
 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): 4.39E-007 Pa (3.29E-009 mm Hg)
 Log Koa (Koawin est ): 9.761
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.84 
 Octanol/air (Koa) model: 0.00142 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.996 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 0.102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.4136 E-12 cm3/molecule-sec
 Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.611 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 105.9
 Log Koc: 2.025 

 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: -0.02 (estimated)

 Volatilization from Water:
 Henry LC: 4.05E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.486E+008 hours (1.036E+007 days)
 Half-Life from Model Lake : 2.712E+009 hours (1.13E+008 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 0.0183 13.2 1000 
 Water 49 1.44e+003 1000 
 Soil 50.9 2.88e+003 1000 
 Sediment 0.0961 1.3e+004 0 
 Persistence Time: 1.16e+003 hr




 

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