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- Double-bond stereo
Ethyl (2Z)-1-isobutyl-2-(1-naphthoylimino)-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)c4cccc5c4cccc5)CC(C)C
InChI=1S/C29H26N4O4/c1-4-37-29(36)23-16-22-25(30-24-14-7-8-15-32(24)28(22)35)33(17-18(2)3)26(23)31-27(34)21-13-9-11-19-10-5-6-12-20(19)21/h5-16,18H,4,17H2,1-3H3/b31-26-
CONVNRYVJYDNRA-ZXPTYKNPSA-N
CSID:10916571, http://www.chemspider.com/Chemical-Structure.10916571.html (accessed 22:46, May 9, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.70 (Adapted Stein & Brown method) Melting Pt (deg C): 297.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-016 (Modified Grain method) Subcooled liquid VP: 4.84E-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): 0.4255 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.698E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -12.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8964 Biowin2 (Non-Linear Model) : 0.9403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1923 (months ) Biowin4 (Primary Survey Model) : 3.5686 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1509 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9482 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): 6.45E-011 Pa (4.84E-013 mm Hg) Log Koa (Koawin est ): 16.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65E+004 Octanol/air (Koa) model: 8.87E+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 = 204.5253 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 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 : 1.638E+007 Log Koc: 7.214 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 = 2.240 (BCF = 173.8) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 4.47E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.913E+011 hours (1.214E+010 days) Half-Life from Model Lake : 3.178E+012 hours (1.324E+011 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.0229 1.17 1000 Water 12.2 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 2.35 1.3e+004 0 Persistence Time: 1.9e+003 hr
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