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6-Amino-1-benzyl-5-[(2-methoxyethyl)amino]-2,4(1H,3H)-pyrimidinedione
COCCNc1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N
InChI=1S/C14H18N4O3/c1-21-8-7-16-11-12(15)18(14(20)17-13(11)19)9-10-5-3-2-4-6-10/h2-6,16H,7-9,15H2,1H3,(H,17,19,20)
AYHQTOVLVMFQQG-UHFFFAOYSA-N
CSID:1813061, http://www.chemspider.com/Chemical-Structure.1813061.html (accessed 17:47, Jul 27, 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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.21 (Adapted Stein & Brown method) Melting Pt (deg C): 240.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-012 (Modified Grain method) Subcooled liquid VP: 8.44E-010 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): 1089 log Kow used: -0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4262e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.393E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -14.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6977 Biowin2 (Non-Linear Model) : 0.3718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6198 (weeks-months) Biowin4 (Primary Survey Model) : 3.5106 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0011 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6395 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): 1.13E-007 Pa (8.44E-010 mm Hg) Log Koa (Koawin est ): 13.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.7 Octanol/air (Koa) model: 22.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.2296 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.909 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 208.2 Log Koc: 2.319 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: -0.24 (estimated) Volatilization from Water: Henry LC: 1.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.52E+012 hours (2.717E+011 days) Half-Life from Model Lake : 7.113E+013 hours (2.964E+012 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 3.6e-006 1.8 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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