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2-Amino-4-(2,3-dimethoxyphenyl)-7-methyl-6-[2-(4-morpholinyl)ethyl]-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
Cc1cc2c(c(=O)n1CCN3CCOCC3)C(C(=C(O2)N)C#N)c4cccc(c4OC)OC
InChI=1S/C24H28N4O5/c1-15-13-19-21(24(29)28(15)8-7-27-9-11-32-12-10-27)20(17(14-25)23(26)33-19)16-5-4-6-18(30-2)22(16)31-3/h4-6,13,20H,7-12,26H2,1-3H3
QIWVLENDXDKWJU-UHFFFAOYSA-N
CSID:2926128, http://www.chemspider.com/Chemical-Structure.2926128.html (accessed 10:54, May 11, 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) = -0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.05 (Adapted Stein & Brown method) Melting Pt (deg C): 273.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-014 (Modified Grain method) Subcooled liquid VP: 1.13E-011 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): 145.2 log Kow used: -0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.447E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.68 (KowWin est) Log Kaw used: -20.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6216 Biowin2 (Non-Linear Model) : 0.7350 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6238 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1566 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1061 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8958 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): 1.51E-009 Pa (1.13E-011 mm Hg) Log Koa (Koawin est ): 19.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+003 Octanol/air (Koa) model: 5.22E+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 = 327.6830 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.502 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.331875 E-17 cm3/molecule-sec Half-Life = 0.491 Days (at 7E11 mol/cm3) Half-Life = 11.795 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 : 656.2 Log Koc: 2.817 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 = 0.500 (BCF = 3.162) log Kow used: -0.68 (estimated) Volatilization from Water: Henry LC: 2.4E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.189E+018 hours (2.162E+017 days) Half-Life from Model Lake : 5.661E+019 hours (2.359E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.27e-010 0.735 1000 Water 53.8 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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