Try beta.chemspider
2-[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)(ethyl)amino]-2-oxoethyl N-(3-methylbenzoyl)glycinate
CCN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)COC(=O)CNC(=O)c3cccc(c3)C
InChI=1S/C25H27N5O6/c1-3-29(19(31)15-36-20(32)13-27-23(33)18-11-7-8-16(2)12-18)21-22(26)30(25(35)28-24(21)34)14-17-9-5-4-6-10-17/h4-12H,3,13-15,26H2,1-2H3,(H,27,33)(H,28,34,35)
MCJQAYHEZWCRSX-UHFFFAOYSA-N
CSID:11006659, http://www.chemspider.com/Chemical-Structure.11006659.html (accessed 13:29, May 12, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 845.76 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-021 (Modified Grain method) Subcooled liquid VP: 1.8E-017 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): 77.96 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 815.63 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 : 1.04E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.932E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -22.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4437 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1119 (months ) Biowin4 (Primary Survey Model) : 3.7552 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0826 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9719 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): 2.4E-015 Pa (1.8E-017 mm Hg) Log Koa (Koawin est ): 23.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+009 Octanol/air (Koa) model: 8.73E+010 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 = 69.1100 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.857 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 : 7953 Log Koc: 3.901 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.148E-001 L/mol-sec Kb Half-Life at pH 8: 15.584 days Kb Half-Life at pH 7: 155.841 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.206 (BCF = 1.606) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 1.04E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.251E+021 hours (5.211E+019 days) Half-Life from Model Lake : 1.364E+022 hours (5.685E+020 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.66e-006 3.63 1000 Water 40.7 1.44e+003 1000 Soil 59.2 2.88e+003 1000 Sediment 0.0912 1.3e+004 0 Persistence Time: 1.34e+003 hr
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