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- Double-bond stereo
Ethyl (2Z)-2-[(3,4-dimethylbenzoyl)imino]-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CCOC(=O)c\1cc2c(nc3ccccn3c2=O)n(/c1=N\C(=O)c4ccc(c(c4)C)C)CCOC
InChI=1S/C26H26N4O5/c1-5-35-26(33)20-15-19-22(27-21-8-6-7-11-29(21)25(19)32)30(12-13-34-4)23(20)28-24(31)18-10-9-16(2)17(3)14-18/h6-11,14-15H,5,12-13H2,1-4H3/b28-23-
RSXOXDUEQCFDNC-NFFVHWSESA-N
CSID:10916481, http://www.chemspider.com/Chemical-Structure.10916481.html (accessed 04:38, May 8, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.45 (Adapted Stein & Brown method) Melting Pt (deg C): 279.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.84E-015 (Modified Grain method) Subcooled liquid VP: 5.67E-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): 18.03 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.061E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -13.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6679 Biowin2 (Non-Linear Model) : 0.6827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0782 (months ) Biowin4 (Primary Survey Model) : 3.4507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0599 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2958 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): 7.56E-010 Pa (5.67E-012 mm Hg) Log Koa (Koawin est ): 15.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97E+003 Octanol/air (Koa) model: 1.86E+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 = 215.6296 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.620000 E-17 cm3/molecule-sec Half-Life = 0.707 Days (at 7E11 mol/cm3) Half-Life = 16.978 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 : 2.512E+005 Log Koc: 5.400 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 = 0.888 (BCF = 7.733) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 3.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.447E+012 hours (1.436E+011 days) Half-Life from Model Lake : 3.76E+013 hours (1.567E+012 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 0.000792 1.11 1000 Water 22 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.93e+003 hr
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