7-chloro-3,4-dihydro-3-methyl-2h-1,2,4-benzothiadiazine 1,1-dioxide C8H9ClN2O2S structure – Flashcards
Flashcard maker : Kolby Cobb
Molecular Formula | C8H9ClN2O2S |
Average mass | 232.687 Da |
Density | 1.4±0.1 g/cm3 |
Boiling Point | 405.1±55.0 °C at 760 mmHg |
Flash Point | 198.8±31.5 °C |
Molar Refractivity | 54.9±0.4 cm3 |
Polarizability | 21.8±0.5 10-24cm3 |
Surface Tension | 42.8±3.0 dyne/cm |
Molar Volume | 166.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.4±0.1 g/cm3 |
Boiling Point: | 405.1±55.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
Enthalpy of Vaporization: | 65.7±3.0 kJ/mol |
Flash Point: | 198.8±31.5 °C |
Index of Refraction: | 1.572 |
Molar Refractivity: | 54.9±0.4 cm3 |
#H bond acceptors: | 4 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 0.77 |
ACD/LogD (pH 5.5): | 1.01 |
ACD/BCF (pH 5.5): | 3.45 |
ACD/KOC (pH 5.5): | 84.53 |
ACD/LogD (pH 7.4): | 1.01 |
ACD/BCF (pH 7.4): | 3.44 |
ACD/KOC (pH 7.4): | 84.19 |
Polar Surface Area: | 67 Å2 |
Polarizability: | 21.8±0.5 10-24cm3 |
Surface Tension: | 42.8±3.0 dyne/cm |
Molar Volume: | 166.8±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) = -0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.49 (Adapted Stein & Brown method) Melting Pt (deg C): 150.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-006 (Modified Grain method) Subcooled liquid VP: 5.06E-005 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): 2.993e+004 log Kow used: -0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.711E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.36 (KowWin est) Log Kaw used: -4.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6792 Biowin2 (Non-Linear Model) : 0.2615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5362 (weeks-months) Biowin4 (Primary Survey Model) : 3.4547 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0857 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7380 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): 0.00675 Pa (5.06E-005 mm Hg) Log Koa (Koawin est ): 4.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000445 Octanol/air (Koa) model: 5.32E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0158 Mackay model : 0.0344 Octanol/air (Koa) model: 4.26E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.4706 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.047 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 383.4 Log Koc: 2.584 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 (estimated) Volatilization from Water: Henry LC: 4.92E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1817 hours (75.7 days) Half-Life from Model Lake : 1.995E+004 hours (831.2 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0795 0.828 1000 Water 55 900 1000 Soil 44.9 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 550 hr
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