Try beta.chemspider
2-({[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)pyrimidine
Clc3ccc(c1nc(cs1)CSc2ncccn2)cc3
InChI=1S/C14H10ClN3S2/c15-11-4-2-10(3-5-11)13-18-12(8-19-13)9-20-14-16-6-1-7-17-14/h1-8H,9H2
KKHNXSRRZSXSIH-UHFFFAOYSA-N
CSID:6414788, http://www.chemspider.com/Chemical-Structure.6414788.html (accessed 04:59, Jul 9, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.48 (Adapted Stein & Brown method) Melting Pt (deg C): 191.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-009 (Modified Grain method) Subcooled liquid VP: 3.8E-007 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): 2.437 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.183E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -9.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4129 Biowin2 (Non-Linear Model) : 0.0280 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2858 (weeks-months) Biowin4 (Primary Survey Model) : 3.2210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2231 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3370 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): 5.07E-005 Pa (3.8E-007 mm Hg) Log Koa (Koawin est ): 13.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0592 Octanol/air (Koa) model: 8.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.681 Mackay model : 0.826 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9469 E-12 cm3/molecule-sec Half-Life = 0.895 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.489E+004 Log Koc: 4.874 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 = 2.533 (BCF = 341.3) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 1.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.695E+007 hours (4.04E+006 days) Half-Life from Model Lake : 1.058E+009 hours (4.407E+007 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.000305 21.5 1000 Water 10.6 900 1000 Soil 85.4 1.8e+003 1000 Sediment 4 8.1e+003 0 Persistence Time: 1.92e+003 hr
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