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- Double-bond stereo
Ethyl (2Z)-2-[(3,5-dimethylbenzoyl)imino]-1-isopropyl-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)c4cc(cc(c4)C)C)C(C)C
InChI=1S/C26H26N4O4/c1-6-34-26(33)20-14-19-22(27-21-9-7-8-10-29(21)25(19)32)30(15(2)3)23(20)28-24(31)18-12-16(4)11-17(5)13-18/h7-15H,6H2,1-5H3/b28-23-
XCRQPXBHLUCCJT-NFFVHWSESA-N
CSID:1551596, http://www.chemspider.com/Chemical-Structure.1551596.html (accessed 15:51, May 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.40 (Adapted Stein & Brown method) Melting Pt (deg C): 270.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-014 (Modified Grain method) Subcooled liquid VP: 1.8E-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): 2.225 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1332 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]: 9.816E-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) : 1.0229 Biowin2 (Non-Linear Model) : 0.9881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1222 (months ) Biowin4 (Primary Survey Model) : 3.4835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0431 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3360 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): 2.4E-009 Pa (1.8E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+003 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 = 195.6799 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.656 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 : 3.155E+006 Log Koc: 6.499 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 = 1.799 (BCF = 63) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 9.82E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.277E+011 hours (5.322E+009 days) Half-Life from Model Lake : 1.393E+012 hours (5.806E+010 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.00398 1.22 1000 Water 10.4 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.476 1.3e+004 0 Persistence Time: 2.55e+003 hr
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