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Isopropyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CC1=C(C(C(=C(O1)N)C#N)c2ccccc2F)C(=O)OC(C)C
InChI=1S/C17H17FN2O3/c1-9(2)22-17(21)14-10(3)23-16(20)12(8-19)15(14)11-6-4-5-7-13(11)18/h4-7,9,15H,20H2,1-3H3
UWKNUGVJDFDJHW-UHFFFAOYSA-N
CSID:2408124, http://www.chemspider.com/Chemical-Structure.2408124.html (accessed 14:13, Apr 25, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.93 (Adapted Stein & Brown method) Melting Pt (deg C): 170.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-008 (Modified Grain method) Subcooled liquid VP: 1.83E-006 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): 435.8 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40916 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 : 1.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.501E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -8.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1293 Biowin2 (Non-Linear Model) : 0.0065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0919 (months ) Biowin4 (Primary Survey Model) : 3.5336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2122 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0603 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): 0.000244 Pa (1.83E-006 mm Hg) Log Koa (Koawin est ): 10.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0123 Octanol/air (Koa) model: 0.0149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.308 Mackay model : 0.496 Octanol/air (Koa) model: 0.544 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.5137 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.635 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 953.6 Log Koc: 2.979 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.191 (BCF = 15.51) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 1.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.977E+006 hours (3.74E+005 days) Half-Life from Model Lake : 9.793E+007 hours (4.08E+006 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.00105 1.73 1000 Water 15.3 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 2.3e+003 hr
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