Try beta.chemspider
- Double-bond stereo
(6Z)-6-(2,4-Dichlorobenzylidene)-3-methyl[1,3]thiazolo[2,3-c][1,2,4]triazol-5(6H)-one
Cc1nnc2n1c(=O)/c(=C/c3ccc(cc3Cl)Cl)/s2
InChI=1S/C12H7Cl2N3OS/c1-6-15-16-12-17(6)11(18)10(19-12)4-7-2-3-8(13)5-9(7)14/h2-5H,1H3/b10-4-
SQZYDFGKTAVNFJ-WMZJFQQLSA-N
CSID:16784963, http://www.chemspider.com/Chemical-Structure.16784963.html (accessed 19:57, Jul 7, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.64 (Adapted Stein & Brown method) Melting Pt (deg C): 178.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-008 (Modified Grain method) Subcooled liquid VP: 1.75E-006 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): 7.937 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.287E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -7.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2888 Biowin2 (Non-Linear Model) : 0.0076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0213 (months ) Biowin4 (Primary Survey Model) : 2.9981 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1319 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7000 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): 0.000233 Pa (1.75E-006 mm Hg) Log Koa (Koawin est ): 11.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0129 Octanol/air (Koa) model: 0.0841 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.317 Mackay model : 0.507 Octanol/air (Koa) model: 0.871 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.5582 E-12 cm3/molecule-sec Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.067 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.412 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.738E+004 Log Koc: 4.240 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 = 2.111 (BCF = 129.2) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 3.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.243E+006 hours (1.351E+005 days) Half-Life from Model Lake : 3.538E+007 hours (1.474E+006 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.00241 5.02 1000 Water 9.04 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.14 1.3e+004 0 Persistence Time: 2.82e+003 hr
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