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3-[(3-Acetylphenyl)amino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acrylonitrile
CC(=O)c1cccc(c1)NC=C(C#N)c2nc(cs2)c3ccc(cc3Cl)Cl
InChI=1S/C20H13Cl2N3OS/c1-12(26)13-3-2-4-16(7-13)24-10-14(9-23)20-25-19(11-27-20)17-6-5-15(21)8-18(17)22/h2-8,10-11,24H,1H3
OABGGEYAKLLDSB-UHFFFAOYSA-N
CSID:4396016, http://www.chemspider.com/Chemical-Structure.4396016.html (accessed 10:51, May 20, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.77 (Adapted Stein & Brown method) Melting Pt (deg C): 243.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-012 (Modified Grain method) Subcooled liquid VP: 5.38E-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): 0.2282 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.471E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -14.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2655 Biowin2 (Non-Linear Model) : 0.0097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6306 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7235 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4040 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5547 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): 7.17E-008 Pa (5.38E-010 mm Hg) Log Koa (Koawin est ): 19.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.8 Octanol/air (Koa) model: 3.95E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.3140 E-12 cm3/molecule-sec Half-Life = 0.378 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) 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 : 4.471E+004 Log Koc: 4.650 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 = 1.863 (BCF = 72.88) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 3.99E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.987E+013 hours (1.244E+012 days) Half-Life from Model Lake : 3.258E+014 hours (1.358E+013 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 1.73e-007 8.76 1000 Water 3.66 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 4.58 3.89e+004 0 Persistence Time: 8.49e+003 hr
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