Try beta.chemspider
1-[6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorobenzyl)oxy]methanimine
c1cc(ccc1c2c(n3ccsc3n2)C=NOCc4ccc(c(c4)Cl)Cl)Cl
InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2
ZQWBOKJVVYNKTL-UHFFFAOYSA-N
CSID:2980649, http://www.chemspider.com/Chemical-Structure.2980649.html (accessed 19:49, Jun 5, 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) = 7.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.46 (Adapted Stein & Brown method) Melting Pt (deg C): 251.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-013 (Modified Grain method) Subcooled liquid VP: 1.99E-010 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): 0.001097 log Kow used: 7.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014027 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.562E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.28 (KowWin est) Log Kaw used: -10.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0076 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6142 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7216 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5601 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2039 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): 2.65E-008 Pa (1.99E-010 mm Hg) Log Koa (Koawin est ): 17.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 113 Octanol/air (Koa) model: 1.74E+005 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 = 14.7092 E-12 cm3/molecule-sec Half-Life = 0.727 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.726 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.28E+006 Log Koc: 6.631 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 = 4.428 (BCF = 2.677e+004) log Kow used: 7.28 (estimated) Volatilization from Water: Henry LC: 6.58E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.86E+009 hours (7.748E+007 days) Half-Life from Model Lake : 2.029E+010 hours (8.452E+008 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00406 17.5 1000 Water 0.636 4.32e+003 1000 Soil 52.3 8.64e+003 1000 Sediment 47.1 3.89e+004 0 Persistence Time: 1.45e+004 hr
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