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- Double-bond stereo
Ethyl 1-{(E)-[1-(2,3-dimethylphenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)/C=C/2\C(=O)NC(=O)N(C2=O)c3cccc(c3C)C
InChI=1S/C21H25N3O5/c1-4-29-20(27)15-8-10-23(11-9-15)12-16-18(25)22-21(28)24(19(16)26)17-7-5-6-13(2)14(17)3/h5-7,12,15H,4,8-11H2,1-3H3,(H,22,25,28)/b16-12+
USORFARWKLUVEX-FOWTUZBSSA-N
CSID:1115527, http://www.chemspider.com/Chemical-Structure.1115527.html (accessed 22:03, Jun 15, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.51 (Adapted Stein & Brown method) Melting Pt (deg C): 304.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-016 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 202.6 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.021E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -16.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6356 Biowin2 (Non-Linear Model) : 0.5860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0521 (months ) Biowin4 (Primary Survey Model) : 3.0753 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0376 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6645 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): 2.76E-011 Pa (2.07E-013 mm Hg) Log Koa (Koawin est ): 17.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+005 Octanol/air (Koa) model: 1.76E+005 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 = 140.1605 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.916 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 940.1 Log Koc: 2.973 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.366 (BCF = 2.325) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 8.17E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.432E+015 hours (5.968E+013 days) Half-Life from Model Lake : 1.562E+016 hours (6.51E+014 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 7.82e-005 1.81 1000 Water 37.1 1.44e+003 1000 Soil 62.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.43e+003 hr
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