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Ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CCCC1=C(C(C(=C(O1)N)C#N)c2ccc(cc2)Cl)C(=O)OCC
InChI=1S/C18H19ClN2O3/c1-3-5-14-16(18(22)23-4-2)15(13(10-20)17(21)24-14)11-6-8-12(19)9-7-11/h6-9,15H,3-5,21H2,1-2H3
ZFFGNZHRTCYOGY-UHFFFAOYSA-N
CSID:2115899, http://www.chemspider.com/Chemical-Structure.2115899.html (accessed 22:51, Jun 15, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.90 (Adapted Stein & Brown method) Melting Pt (deg C): 197.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-009 (Modified Grain method) Subcooled liquid VP: 1.87E-007 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): 39.44 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1819.4 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 : 9.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.321E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -8.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7423 Biowin2 (Non-Linear Model) : 0.9548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2249 (months ) Biowin4 (Primary Survey Model) : 3.3108 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3089 Biowin6 (MITI Non-Linear Model): 0.0340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0186 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): 2.49E-005 Pa (1.87E-007 mm Hg) Log Koa (Koawin est ): 11.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 0.177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.813 Mackay model : 0.906 Octanol/air (Koa) model: 0.934 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7772 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.650 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): 0.859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2153 Log Koc: 3.333 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.967 (BCF = 92.76) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 9.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+007 hours (4.65E+005 days) Half-Life from Model Lake : 1.217E+008 hours (5.073E+006 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.00318 1.74 1000 Water 9.6 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.747 1.3e+004 0 Persistence Time: 2.69e+003 hr
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