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- Double-bond stereo
Ethyl (2E)-2-[(3-chlorobenzoyl)imino]-1-isobutyl-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)c4cccc(c4)Cl)CC(C)C
InChI=1S/C25H23ClN4O4/c1-4-34-25(33)19-13-18-21(27-20-10-5-6-11-29(20)24(18)32)30(14-15(2)3)22(19)28-23(31)16-8-7-9-17(26)12-16/h5-13,15H,4,14H2,1-3H3/b28-22+
ZMPVYTDERXYLSE-XAYXJRQQSA-N
CSID:1551653, http://www.chemspider.com/Chemical-Structure.1551653.html (accessed 15:46, Jun 16, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.50 (Adapted Stein & Brown method) Melting Pt (deg C): 273.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-014 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 1.523 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.855E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -11.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7214 Biowin2 (Non-Linear Model) : 0.7237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0202 (months ) Biowin4 (Primary Survey Model) : 3.4258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1230 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0641 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): 1.56E-009 Pa (1.17E-011 mm Hg) Log Koa (Koawin est ): 15.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+003 Octanol/air (Koa) model: 345 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 = 210.4784 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.160000 E-17 cm3/molecule-sec Half-Life = 0.988 Days (at 7E11 mol/cm3) Half-Life = 23.710 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 : 2.135E+006 Log Koc: 6.329 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 = 1.831 (BCF = 67.75) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 3.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.78E+010 hours (1.575E+009 days) Half-Life from Model Lake : 4.123E+011 hours (1.718E+010 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 0.0139 1.16 1000 Water 11.8 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.6 1.3e+004 0 Persistence Time: 2.13e+003 hr
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