Try beta.chemspider
3-[4-(2,5-Dimethylphenyl)-1,3-thiazol-2-yl]pyridine
Cc1ccc(c(c1)c2csc(n2)c3cccnc3)C
InChI=1S/C16H14N2S/c1-11-5-6-12(2)14(8-11)15-10-19-16(18-15)13-4-3-7-17-9-13/h3-10H,1-2H3
MIYVXAOHVGQLSK-UHFFFAOYSA-N
CSID:742599, http://www.chemspider.com/Chemical-Structure.742599.html (accessed 18:26, Apr 29, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.76 (Adapted Stein & Brown method) Melting Pt (deg C): 173.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.61E-008 (Modified Grain method) Subcooled liquid VP: 2.31E-006 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): 3.174 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.299E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -8.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5755 Biowin2 (Non-Linear Model) : 0.2214 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2467 (months ) Biowin4 (Primary Survey Model) : 3.3076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0349 Biowin6 (MITI Non-Linear Model): 0.0172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0298 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): 0.000308 Pa (2.31E-006 mm Hg) Log Koa (Koawin est ): 13.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00974 Octanol/air (Koa) model: 4.49 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.26 Mackay model : 0.438 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.4926 E-12 cm3/molecule-sec Half-Life = 0.793 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.838E+004 Log Koc: 4.835 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 = 2.709 (BCF = 511.5) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 3.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.654E+007 hours (1.106E+006 days) Half-Life from Model Lake : 2.896E+008 hours (1.206E+007 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.000234 19 1000 Water 7.82 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.56 1.3e+004 0 Persistence Time: 3.06e+003 hr
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