Try beta.chemspider
- Double-bond stereo
(2Z)-2-(4-Chlorobenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
c1ccc2c(c1)nc3n2c(=O)/c(=C/c4ccc(cc4)Cl)/s3
InChI=1S/C16H9ClN2OS/c17-11-7-5-10(6-8-11)9-14-15(20)19-13-4-2-1-3-12(13)18-16(19)21-14/h1-9H/b14-9-
KXQILZSNILUVNI-ZROIWOOFSA-N
CSID:1447958, http://www.chemspider.com/Chemical-Structure.1447958.html (accessed 23:03, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.53 (Adapted Stein & Brown method) Melting Pt (deg C): 214.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-010 (Modified Grain method) Subcooled liquid VP: 2.24E-008 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): 1.619 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.491E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -8.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4162 Biowin2 (Non-Linear Model) : 0.0308 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3014 (weeks-months) Biowin4 (Primary Survey Model) : 3.2311 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1403 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4032 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): 2.99E-006 Pa (2.24E-008 mm Hg) Log Koa (Koawin est ): 12.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1 Octanol/air (Koa) model: 1.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.7046 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 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): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7812 Log Koc: 3.893 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 = 2.731 (BCF = 538) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 9.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.106E+007 hours (4.609E+005 days) Half-Life from Model Lake : 1.207E+008 hours (5.028E+006 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.0188 1.02 1000 Water 12.6 900 1000 Soil 78.8 1.8e+003 1000 Sediment 8.6 8.1e+003 0 Persistence Time: 1.5e+003 hr
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