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- Double-bond stereo
N-[(2E)-3-Cyano-1-(3-isopropoxypropyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-4-methoxybenzamide
Cc1cccn2c1nc3c(c2=O)cc(/c(=N\C(=O)c4ccc(cc4)OC)/n3CCCOC(C)C)C#N
InChI=1S/C27H27N5O4/c1-17(2)36-14-6-13-31-24(30-26(33)19-8-10-21(35-4)11-9-19)20(16-28)15-22-25(31)29-23-18(3)7-5-12-32(23)27(22)34/h5,7-12,15,17H,6,13-14H2,1-4H3/b30-24+
YTVQZHKPKJKETJ-BGABXYSRSA-N
CSID:1527194, http://www.chemspider.com/Chemical-Structure.1527194.html (accessed 00:44, May 10, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.51 (Adapted Stein & Brown method) Melting Pt (deg C): 295.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-016 (Modified Grain method) Subcooled liquid VP: 6.26E-013 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): 9.682 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.959E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -14.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8181 Biowin2 (Non-Linear Model) : 0.9062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9228 (months ) Biowin4 (Primary Survey Model) : 3.3548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1805 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8930 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): 8.35E-011 Pa (6.26E-013 mm Hg) Log Koa (Koawin est ): 16.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E+004 Octanol/air (Koa) model: 7.94E+003 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 = 198.0491 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.648 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.448750 E-17 cm3/molecule-sec Half-Life = 0.210 Days (at 7E11 mol/cm3) Half-Life = 5.048 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 : 3.635E+005 Log Koc: 5.561 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 = 0.830 (BCF = 6.755) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 7.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.746E+013 hours (7.274E+011 days) Half-Life from Model Lake : 1.904E+014 hours (7.935E+012 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.00161 1.03 1000 Water 23.6 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.84e+003 hr
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