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N'-(2-Furoyloxy)-4-[methyl(phenyl)amino]-6-(4-morpholinyl)-1,3,5-triazine-2-carboximidamide
O=C(O\N=C(\N)c1nc(nc(n1)N(c2ccccc2)C)N3CCOCC3)c4occc4
InChI=1S/C20H21N7O4/c1-26(14-6-3-2-4-7-14)19-22-17(23-20(24-19)27-9-12-29-13-10-27)16(21)25-31-18(28)15-8-5-11-30-15/h2-8,11H,9-10,12-13H2,1H3,(H2,21,25)
UGBPAXTWCGTMDJ-UHFFFAOYSA-N
CSID:7875171, http://www.chemspider.com/Chemical-Structure.7875171.html (accessed 21:30, Jul 18, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.86 (Adapted Stein & Brown method) Melting Pt (deg C): 236.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-012 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 34.22 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 887.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.182E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -14.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0743 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5213 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5985 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4539 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7540 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): 1.84E-007 Pa (1.38E-009 mm Hg) Log Koa (Koawin est ): 16.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.3 Octanol/air (Koa) model: 4.72E+003 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 = 281.0410 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.402 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.478E+004 Log Koc: 4.170 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.388E-001 L/mol-sec Kb Half-Life at pH 8: 14.890 days Kb Half-Life at pH 7: 148.896 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.608 (BCF = 4.057) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 1.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.346E+012 hours (3.061E+011 days) Half-Life from Model Lake : 8.014E+013 hours (3.339E+012 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 6.79e-007 0.913 1000 Water 20.4 4.32e+003 1000 Soil 79.5 8.64e+003 1000 Sediment 0.0957 3.89e+004 0 Persistence Time: 3.32e+003 hr
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