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N-Carbamoyl-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanamide
CC(C(=O)NC(=O)N)n1cnc2c1c(=O)n(c(=O)n2C)C
InChI=1S/C11H14N6O4/c1-5(8(18)14-10(12)20)17-4-13-7-6(17)9(19)16(3)11(21)15(7)2/h4-5H,1-3H3,(H3,12,14,18,20)
KIVFZBKPKMERFQ-UHFFFAOYSA-N
CSID:11836457, http://www.chemspider.com/Chemical-Structure.11836457.html (accessed 17:09, 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) = -0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.75 (Adapted Stein & Brown method) Melting Pt (deg C): 284.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-015 (Modified Grain method) Subcooled liquid VP: 2.68E-012 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): 2304 log Kow used: -0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1713.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.949E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.64 (KowWin est) Log Kaw used: -20.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6075 Biowin2 (Non-Linear Model) : 0.2369 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5489 (weeks-months) Biowin4 (Primary Survey Model) : 3.4232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2045 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3361 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): 3.57E-010 Pa (2.68E-012 mm Hg) Log Koa (Koawin est ): 20.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+003 Octanol/air (Koa) model: 3.13E+007 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 = 23.2679 E-12 cm3/molecule-sec Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.516 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 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: -0.64 (estimated) Volatilization from Water: Henry LC: 4.39E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.288E+019 hours (9.533E+017 days) Half-Life from Model Lake : 2.496E+020 hours (1.04E+019 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 4.2e-010 11 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 975 hr
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