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Methyl (2-{[amino(anilino)methylene]amino}-6-oxo-3,6-dihydro-4-pyrimidinyl)acetate
COC(=O)Cc1cc(=O)nc([nH]1)N=C(N)Nc2ccccc2
InChI=1S/C14H15N5O3/c1-22-12(21)8-10-7-11(20)18-14(17-10)19-13(15)16-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H4,15,16,17,18,19,20)
MWTPCPRKXVJBQQ-UHFFFAOYSA-N
CSID:2207085, http://www.chemspider.com/Chemical-Structure.2207085.html (accessed 18:43, May 10, 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) = -0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.37 (Adapted Stein & Brown method) Melting Pt (deg C): 236.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-012 (Modified Grain method) Subcooled liquid VP: 1.34E-009 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): 2.208e+004 log Kow used: -0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5941e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.50E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.257E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.31 (KowWin est) Log Kaw used: -19.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6726 Biowin2 (Non-Linear Model) : 0.9371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5606 (weeks-months) Biowin4 (Primary Survey Model) : 3.5385 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0989 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3440 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): 1.79E-007 Pa (1.34E-009 mm Hg) Log Koa (Koawin est ): 19.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.8 Octanol/air (Koa) model: 3.46E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.4141 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.883 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 4541 Log Koc: 3.657 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.083E-001 L/mol-sec Kb Half-Life at pH 8: 38.520 days Kb Half-Life at pH 7: 1.055 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.31 (estimated) Volatilization from Water: Henry LC: 8.5E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.196E+018 hours (4.982E+016 days) Half-Life from Model Lake : 1.304E+019 hours (5.435E+017 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 1.23e-011 1.65 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
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