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- Double-bond stereo
(2Z)-2-[4-(4-Biphenylyl)-1,3-thiazol-2-yl]-3-(2,4-diethoxyphenyl)acrylonitrile
CCOc1ccc(c(c1)OCC)/C=C(/C#N)\c2nc(cs2)c3ccc(cc3)c4ccccc4
InChI=1S/C28H24N2O2S/c1-3-31-25-15-14-23(27(17-25)32-4-2)16-24(18-29)28-30-26(19-33-28)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-17,19H,3-4H2,1-2H3/b24-16-
OQFJGHROKKIIKD-JLPGSUDCSA-N
CSID:4655079, http://www.chemspider.com/Chemical-Structure.4655079.html (accessed 00:57, Jul 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) = 7.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.57 (Adapted Stein & Brown method) Melting Pt (deg C): 273.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-014 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.0004782 log Kow used: 7.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016895 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 : 7.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.652E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.27 (KowWin est) Log Kaw used: -12.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2310 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0224 (months ) Biowin4 (Primary Survey Model) : 3.2887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0405 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0110 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): 1.56E-009 Pa (1.17E-011 mm Hg) Log Koa (Koawin est ): 19.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+003 Octanol/air (Koa) model: 1.57E+007 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 = 226.2508 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 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 : 1.717E+007 Log Koc: 7.235 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 = 4.434 (BCF = 2.717e+004) log Kow used: 7.27 (estimated) Volatilization from Water: Henry LC: 7.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.747E+011 hours (7.279E+009 days) Half-Life from Model Lake : 1.906E+012 hours (7.941E+010 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.0019 1.08 1000 Water 1.27 1.44e+003 1000 Soil 40.5 2.88e+003 1000 Sediment 58.3 1.3e+004 0 Persistence Time: 5.83e+003 hr
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