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- Double-bond stereo
Methyl (2E)-2-imino-1-[2-(4-methoxyphenyl)ethyl]-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
[H]/N=c/1\c(cc2c(n1CCc3ccc(cc3)OC)nc4c(cccn4c2=O)C)C(=O)OC
InChI=1S/C23H22N4O4/c1-14-5-4-11-27-20(14)25-21-18(22(27)28)13-17(23(29)31-3)19(24)26(21)12-10-15-6-8-16(30-2)9-7-15/h4-9,11,13,24H,10,12H2,1-3H3/b24-19+
KSXXSHRMPPXMQE-LYBHJNIJSA-N
CSID:2812746, http://www.chemspider.com/Chemical-Structure.2812746.html (accessed 14:31, Apr 23, 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) = -0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.09 (Adapted Stein & Brown method) Melting Pt (deg C): 252.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-013 (Modified Grain method) Subcooled liquid VP: 1.7E-010 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): 160.5 log Kow used: -0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.925E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1192 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2275 (months ) Biowin4 (Primary Survey Model) : 3.6870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1854 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3923 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): 2.27E-008 Pa (1.7E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 132 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.7833 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.075000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.527 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 : 1.522E+005 Log Koc: 5.183 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.17 (estimated) Volatilization from Water: Henry LC: 1.92E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.223E+011 hours (2.593E+010 days) Half-Life from Model Lake : 6.789E+012 hours (2.829E+011 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 0.000199 0.872 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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