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Ethyl 6-amino-5-cyano-2-{[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]methyl}-4-phenyl-4H-pyran-3-carboxylate
CCOC(=O)C1=C(OC(=C(C1c2ccccc2)C#N)N)CSc3c(cc4c(n3)CCCCC4)C#N
InChI=1S/C27H26N4O3S/c1-2-33-27(32)24-22(34-25(30)20(15-29)23(24)17-9-5-3-6-10-17)16-35-26-19(14-28)13-18-11-7-4-8-12-21(18)31-26/h3,5-6,9-10,13,23H,2,4,7-8,11-12,16,30H2,1H3
KPWIOWCNKXTTJS-UHFFFAOYSA-N
CSID:2379135, http://www.chemspider.com/Chemical-Structure.2379135.html (accessed 00:09, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.11 (Adapted Stein & Brown method) Melting Pt (deg C): 287.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-015 (Modified Grain method) Subcooled liquid VP: 1.93E-012 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): 0.3364 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.86E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.511E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -14.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2481 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6984 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0584 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1606 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5021 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): 2.57E-010 Pa (1.93E-012 mm Hg) Log Koa (Koawin est ): 19.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+004 Octanol/air (Koa) model: 4.52E+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 = 163.6996 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.781876 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.588 Min 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 : 1.261E+006 Log Koc: 6.101 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec Kb Half-Life at pH 8: 3.521 years Kb Half-Life at pH 7: 35.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.048 (BCF = 1117) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 9.86E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.31E+013 hours (5.458E+011 days) Half-Life from Model Lake : 1.429E+014 hours (5.954E+012 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.000133 0.259 1000 Water 3.21 4.32e+003 1000 Soil 85.2 8.64e+003 1000 Sediment 11.6 3.89e+004 0 Persistence Time: 8.81e+003 hr
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