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3-[4-(Benzyloxy)-3-methoxyphenyl]-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]acrylonitrile
Cc1ccc(c(c1)C)c2csc(n2)C(=Cc3ccc(c(c3)OC)OCc4ccccc4)C#N
InChI=1S/C28H24N2O2S/c1-19-9-11-24(20(2)13-19)25-18-33-28(30-25)23(16-29)14-22-10-12-26(27(15-22)31-3)32-17-21-7-5-4-6-8-21/h4-15,18H,17H2,1-3H3
CEJMATLYMIJXMC-UHFFFAOYSA-N
CSID:3019058, http://www.chemspider.com/Chemical-Structure.3019058.html (accessed 08:06, Aug 7, 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) = 6.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.48 (Adapted Stein & Brown method) Melting Pt (deg C): 267.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-014 (Modified Grain method) Subcooled liquid VP: 2.73E-011 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): 0.001183 log Kow used: 6.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017355 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 : 5.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.035E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.81 (KowWin est) Log Kaw used: -12.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3403 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8727 (months ) Biowin4 (Primary Survey Model) : 3.1517 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0397 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6388 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): 3.64E-009 Pa (2.73E-011 mm Hg) Log Koa (Koawin est ): 19.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 824 Octanol/air (Koa) model: 7.48E+006 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 = 54.8160 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.342 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs 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 : 1.439E+007 Log Koc: 7.158 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 = 4.547 (BCF = 3.521e+004) log Kow used: 6.81 (estimated) Volatilization from Water: Henry LC: 5.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.405E+011 hours (1.002E+010 days) Half-Life from Model Lake : 2.623E+012 hours (1.093E+011 days) Removal In Wastewater Treatment: Total removal: 93.74 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.000691 3.86 1000 Water 1.38 1.44e+003 1000 Soil 43.4 2.88e+003 1000 Sediment 55.3 1.3e+004 0 Persistence Time: 6e+003 hr
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