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Ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-oxo-4-phenyl-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate
CCOC(=O)C1C(N=C(NC1=O)N2CCN(CC2)Cc3ccc4c(c3)OCO4)c5ccccc5
InChI=1S/C25H28N4O5/c1-2-32-24(31)21-22(18-6-4-3-5-7-18)26-25(27-23(21)30)29-12-10-28(11-13-29)15-17-8-9-19-20(14-17)34-16-33-19/h3-9,14,21-22H,2,10-13,15-16H2,1H3,(H,26,27,30)
ZITHJOUPPHLFMP-UHFFFAOYSA-N
CSID:3607892, http://www.chemspider.com/Chemical-Structure.3607892.html (accessed 16:30, May 13, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.30 (Adapted Stein & Brown method) Melting Pt (deg C): 309.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-017 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 27.26 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35667 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.543E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -19.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1388 Biowin2 (Non-Linear Model) : 0.0163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0085 (months ) Biowin4 (Primary Survey Model) : 3.3093 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0211 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1840 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): 1.41E-011 Pa (1.06E-013 mm Hg) Log Koa (Koawin est ): 21.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+005 Octanol/air (Koa) model: 1.3E+009 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 = 477.1063 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.141 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 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 : 5303 Log Koc: 3.725 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.784 (BCF = 6.079) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 3.94E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.203E+018 hours (1.334E+017 days) Half-Life from Model Lake : 3.494E+019 hours (1.456E+018 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 5.91e-008 0.453 1000 Water 24.7 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.83e+003 hr
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