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- Double-bond stereo
(2Z)-5-Amino-6-cyano-2-(4-isopropylbenzylidene)-7-(4-isopropylphenyl)-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CC(C)c1ccc(cc1)/C=c\2/c(=O)n3c(=C(C(C(=C3N)C#N)c4ccc(cc4)C(C)C)C(=O)N)s2
InChI=1S/C28H28N4O2S/c1-15(2)18-7-5-17(6-8-18)13-22-27(34)32-25(30)21(14-29)23(24(26(31)33)28(32)35-22)20-11-9-19(10-12-20)16(3)4/h5-13,15-16,23H,30H2,1-4H3,(H2,31,33)/b22-13-
DOKGMYXRWUTIJR-XKZIYDEJSA-N
CSID:5011143, http://www.chemspider.com/Chemical-Structure.5011143.html (accessed 06:03, Jun 13, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 734.14 (Adapted Stein & Brown method) Melting Pt (deg C): 321.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-018 (Modified Grain method) Subcooled liquid VP: 2.02E-014 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): 0.04012 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 184.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.434E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -13.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5620 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7373 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3319 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3271 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5217 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): 2.69E-012 Pa (2.02E-014 mm Hg) Log Koa (Koawin est ): 18.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+006 Octanol/air (Koa) model: 8.71E+005 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 = 149.8560 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.857 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 15.806875 E-17 cm3/molecule-sec Half-Life = 0.073 Days (at 7E11 mol/cm3) Half-Life = 1.740 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 : 3.74E+006 Log Koc: 6.573 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 = 2.983 (BCF = 962.1) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 4.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.106E+012 hours (1.294E+011 days) Half-Life from Model Lake : 3.388E+013 hours (1.412E+012 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.00676 0.863 1000 Water 4.82 4.32e+003 1000 Soil 80.9 8.64e+003 1000 Sediment 14.2 3.89e+004 0 Persistence Time: 5.52e+003 hr
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