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- Double-bond stereo
(2Z,4E)-5-Phenyl-2-[4-(2-thienyl)-1,3-thiazol-2-yl]-2,4-pentadienenitrile
c1ccc(cc1)/C=C/C=C(/C#N)\c2nc(cs2)c3cccs3
InChI=1S/C18H12N2S2/c19-12-15(9-4-8-14-6-2-1-3-7-14)18-20-16(13-22-18)17-10-5-11-21-17/h1-11,13H/b8-4+,15-9-
DCVBYNGSRAECDE-ZYENNSECSA-N
CSID:681771, http://www.chemspider.com/Chemical-Structure.681771.html (accessed 01:51, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.32 (Adapted Stein & Brown method) Melting Pt (deg C): 209.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-010 (Modified Grain method) Subcooled liquid VP: 3.82E-008 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): 0.2975 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.881E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -9.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0301 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4307 (weeks-months) Biowin4 (Primary Survey Model) : 3.3251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0770 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0252 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): 5.09E-006 Pa (3.82E-008 mm Hg) Log Koa (Koawin est ): 14.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.589 Octanol/air (Koa) model: 52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.0757 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.513 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.832000 E-17 cm3/molecule-sec Half-Life = 0.197 Days (at 7E11 mol/cm3) Half-Life = 4.716 Hrs Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.764E+005 Log Koc: 5.678 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 = 3.114 (BCF = 1301) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 1.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.018E+008 hours (4.24E+006 days) Half-Life from Model Lake : 1.11E+009 hours (4.625E+007 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.00205 2.43 1000 Water 8.47 900 1000 Soil 74.1 1.8e+003 1000 Sediment 17.4 8.1e+003 0 Persistence Time: 2.18e+003 hr
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