Try beta.chemspider
N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]ethanediamide
c1c(c(nc(n1)O)O)NC(=O)C(=O)NCCCN2CCCC2=O
InChI=1S/C13H17N5O5/c19-9-3-1-5-18(9)6-2-4-14-11(21)12(22)16-8-7-15-13(23)17-10(8)20/h7H,1-6H2,(H,14,21)(H,16,22)(H2,15,17,20,23)
ZYIKGZKAUWLTAY-UHFFFAOYSA-N
CSID:21369870, http://www.chemspider.com/Chemical-Structure.21369870.html (accessed 19:26, Jun 1, 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) = -1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.95 (Adapted Stein & Brown method) Melting Pt (deg C): 279.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-017 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 4551 log Kow used: -1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.55E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.291E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.19 (KowWin est) Log Kaw used: -26.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4557 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4348 (weeks-months) Biowin4 (Primary Survey Model) : 4.0769 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4743 Biowin6 (MITI Non-Linear Model): 0.2582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0836 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): 3.96E-012 Pa (2.97E-014 mm Hg) Log Koa (Koawin est ): 25.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.58E+005 Octanol/air (Koa) model: 4.53E+012 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 = 40.4315 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 13.49 Log Koc: 1.130 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.19 (estimated) Volatilization from Water: Henry LC: 8.55E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.231E+025 hours (5.13E+023 days) Half-Life from Model Lake : 1.343E+026 hours (5.597E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.17e-014 6.35 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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