Try beta.chemspider
Methyl 4-[(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydro-5-pyrimidinyl)(4-phenyl-1-piperazinyl)methyl]benzoate
CCCn1c(c(c(=O)[nH]c1=O)C(c2ccc(cc2)C(=O)OC)N3CCN(CC3)c4ccccc4)N
InChI=1S/C26H31N5O4/c1-3-13-31-23(27)21(24(32)28-26(31)34)22(18-9-11-19(12-10-18)25(33)35-2)30-16-14-29(15-17-30)20-7-5-4-6-8-20/h4-12,22H,3,13-17,27H2,1-2H3,(H,28,32,34)
FQYCLQISRBGJTQ-UHFFFAOYSA-N
CSID:2271024, http://www.chemspider.com/Chemical-Structure.2271024.html (accessed 12:00, May 4, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 734.06 (Adapted Stein & Brown method) Melting Pt (deg C): 321.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.07E-018 (Modified Grain method) Subcooled liquid VP: 2.03E-014 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): 8.036 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 263.43 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 : 6.28E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.092E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -18.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5658 Biowin2 (Non-Linear Model) : 0.2262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8209 (months ) Biowin4 (Primary Survey Model) : 2.8599 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2585 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1593 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): 2.71E-012 Pa (2.03E-014 mm Hg) Log Koa (Koawin est ): 21.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+006 Octanol/air (Koa) model: 2.69E+008 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 = 317.9230 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.223 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 5.554E+004 Log Koc: 4.745 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec Kb Half-Life at pH 8: 1.135 years Kb Half-Life at pH 7: 11.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.187 (BCF = 15.4) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 6.28E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.037E+017 hours (8.489E+015 days) Half-Life from Model Lake : 2.223E+018 hours (9.261E+016 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 4.23e-006 0.781 1000 Water 15.3 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 2.32e+003 hr
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