Try beta.chemspider
2-(4-Bromophenyl)-5-(4-propoxybenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CCCOc1ccc(cc1)C=c2c(=O)n3c(s2)nc(n3)c4ccc(cc4)Br
InChI=1S/C20H16BrN3O2S/c1-2-11-26-16-9-3-13(4-10-16)12-17-19(25)24-20(27-17)22-18(23-24)14-5-7-15(21)8-6-14/h3-10,12H,2,11H2,1H3
HZGHOWXRVZUGLU-UHFFFAOYSA-N
CSID:3053037, http://www.chemspider.com/Chemical-Structure.3053037.html (accessed 22:47, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.44 (Adapted Stein & Brown method) Melting Pt (deg C): 238.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-012 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.008753 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.724E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -10.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5585 Biowin2 (Non-Linear Model) : 0.0629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0276 (months ) Biowin4 (Primary Survey Model) : 3.1332 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0706 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1495 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): 1.49E-007 Pa (1.12E-009 mm Hg) Log Koa (Koawin est ): 16.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.1 Octanol/air (Koa) model: 5.41E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.1471 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.065 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.815E+005 Log Koc: 5.765 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 = 4.060 (BCF = 1.149e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 1.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.33E+008 hours (3.054E+007 days) Half-Life from Model Lake : 7.996E+009 hours (3.332E+008 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.00448 3.14 1000 Water 2.08 1.44e+003 1000 Soil 46.2 2.88e+003 1000 Sediment 51.7 1.3e+004 0 Persistence Time: 5.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight