Try beta.chemspider
2-(4-Chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
c1cc(ccc1c2nc3n(n2)CCCS3)Cl
InChI=1S/C11H10ClN3S/c12-9-4-2-8(3-5-9)10-13-11-15(14-10)6-1-7-16-11/h2-5H,1,6-7H2
CIMVEFBRFQQZOK-UHFFFAOYSA-N
CSID:4463512, http://www.chemspider.com/Chemical-Structure.4463512.html (accessed 12:41, Jun 15, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.20 (Adapted Stein & Brown method) Melting Pt (deg C): 154.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-006 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 15.54 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.814E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -5.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4453 Biowin2 (Non-Linear Model) : 0.0703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4363 (weeks-months) Biowin4 (Primary Survey Model) : 3.3192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0615 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3079 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): 0.00373 Pa (2.8E-005 mm Hg) Log Koa (Koawin est ): 9.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000804 Octanol/air (Koa) model: 0.000998 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0282 Mackay model : 0.0604 Octanol/air (Koa) model: 0.0739 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6117 E-12 cm3/molecule-sec Half-Life = 0.848 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.095E+004 Log Koc: 4.785 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 = 2.161 (BCF = 144.8) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 3.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.94E+004 hours (1225 days) Half-Life from Model Lake : 3.208E+005 hours (1.337E+004 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.172 20.4 1000 Water 12.9 900 1000 Soil 85.4 1.8e+003 1000 Sediment 1.57 8.1e+003 0 Persistence Time: 1.58e+003 hr
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