Try beta.chemspider
2-[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)(2-methoxyethyl)amino]-2-oxoethyl cyclopropanecarboxylate
COCCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)COC(=O)C3CC3
InChI=1S/C20H24N4O6/c1-29-10-9-23(15(25)12-30-19(27)14-7-8-14)16-17(21)24(20(28)22-18(16)26)11-13-5-3-2-4-6-13/h2-6,14H,7-12,21H2,1H3,(H,22,26,28)
ZSCKQVNDKJGPRO-UHFFFAOYSA-N
CSID:6884873, http://www.chemspider.com/Chemical-Structure.6884873.html (accessed 10:06, May 8, 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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.01 (Adapted Stein & Brown method) Melting Pt (deg C): 301.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-016 (Modified Grain method) Subcooled liquid VP: 2.91E-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): 67.25 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21169 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 : 6.49E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.915E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -18.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8682 Biowin2 (Non-Linear Model) : 0.9660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4027 (weeks-months) Biowin4 (Primary Survey Model) : 3.7197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1643 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1084 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): 3.88E-011 Pa (2.91E-013 mm Hg) Log Koa (Koawin est ): 18.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E+004 Octanol/air (Koa) model: 1.8E+006 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 = 77.4263 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.658 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 : 300.8 Log Koc: 2.478 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.951E-002 L/mol-sec Kb Half-Life at pH 8: 271.820 days Kb Half-Life at pH 7: 7.442 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.29 (estimated) Volatilization from Water: Henry LC: 6.49E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.841E+017 hours (7.671E+015 days) Half-Life from Model Lake : 2.008E+018 hours (8.368E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.27e-007 3.25 1000 Water 45.2 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
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