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2-[(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)(2-methoxyethyl)amino]-2-oxoethyl 2-(methylamino)benzoate
CC(C)Cn1c(c(c(=O)[nH]c1=O)N(CCOC)C(=O)COC(=O)c2ccccc2NC)N
InChI=1S/C21H29N5O6/c1-13(2)11-26-18(22)17(19(28)24-21(26)30)25(9-10-31-4)16(27)12-32-20(29)14-7-5-6-8-15(14)23-3/h5-8,13,23H,9-12,22H2,1-4H3,(H,24,28,30)
LCYPUOGMPYPDAL-UHFFFAOYSA-N
CSID:11826322, http://www.chemspider.com/Chemical-Structure.11826322.html (accessed 22:40, May 21, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.33 (Adapted Stein & Brown method) Melting Pt (deg C): 313.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-017 (Modified Grain method) Subcooled liquid VP: 6.48E-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): 63.53 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22257 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 : 3.72E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.476E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -20.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4916 Biowin2 (Non-Linear Model) : 0.3097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1771 (months ) Biowin4 (Primary Survey Model) : 3.5617 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0902 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6796 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): 8.64E-012 Pa (6.48E-014 mm Hg) Log Koa (Koawin est ): 22.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47E+005 Octanol/air (Koa) model: 6.73E+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 = 91.1627 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.408 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 : 98.95 Log Koc: 1.995 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.550 (BCF = 3.546) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 3.72E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.329E+019 hours (1.387E+018 days) Half-Life from Model Lake : 3.632E+020 hours (1.513E+019 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.09e-008 2.77 1000 Water 31.9 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.57e+003 hr
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