Try beta.chemspider
- Double-bond stereo
(2Z)-2-(3-Bromobenzylidene)-6-(2-chlorobenzyl)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione
c1ccc(c(c1)Cc2c(=O)nc3n(n2)c(=O)/c(=C/c4cccc(c4)Br)/s3)Cl
InChI=1S/C19H11BrClN3O2S/c20-13-6-3-4-11(8-13)9-16-18(26)24-19(27-16)22-17(25)15(23-24)10-12-5-1-2-7-14(12)21/h1-9H,10H2/b16-9-
MPBCOWHBTSHHGL-SXGWCWSVSA-N
CSID:1455633, http://www.chemspider.com/Chemical-Structure.1455633.html (accessed 09:58, Jul 6, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.16 (Adapted Stein & Brown method) Melting Pt (deg C): 264.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.29E-014 (Modified Grain method) Subcooled liquid VP: 3.55E-011 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): 0.0381 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.319E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -10.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2901 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7636 (months ) Biowin4 (Primary Survey Model) : 2.7956 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4694 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5249 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): 4.73E-009 Pa (3.55E-011 mm Hg) Log Koa (Koawin est ): 15.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 634 Octanol/air (Koa) model: 2.01E+003 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 = 44.5827 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.879 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.023E+006 Log Koc: 6.605 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 = 3.379 (BCF = 2395) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 5.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.112E+009 hours (8.801E+007 days) Half-Life from Model Lake : 2.304E+010 hours (9.601E+008 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.0354 4 1000 Water 5.86 1.44e+003 1000 Soil 60.3 2.88e+003 1000 Sediment 33.8 1.3e+004 0 Persistence Time: 3.11e+003 hr
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