5-{4-[Benzyl(ethyl)amino]-3-nitrophenyl}-6-ethyl-2,4-pyrimidinediamine
CCc1c(c(nc(n1)N)N)c2ccc(c(c2)[N+](=O)[O-])N(CC)Cc3ccccc3
InChI=1S/C21H24N6O2/c1-3-16-19(20(22)25-21(23)24-16)15-10-11-17(18(12-15)27(28)29)26(4-2)13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H4,22,23,24,25)
IMIGOGRRRKKZEC-UHFFFAOYSA-N
CSID:109367, http://www.chemspider.com/Chemical-Structure.109367.html (accessed 06:54, Apr 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 749.07 (Adapted Stein & Brown method) Melting Pt (deg C): 328.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-022 (Modified Grain method) Subcooled liquid VP: 2.38E-018 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): 190.7 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13948 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.351E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -22.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0702 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7521 (months ) Biowin4 (Primary Survey Model) : 2.7117 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8633 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0396 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): 3.17E-016 Pa (2.38E-018 mm Hg) Log Koa (Koawin est ): 24.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+009 Octanol/air (Koa) model: 6.38E+011 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 = 218.6410 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 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 : 1.108E+006 Log Koc: 6.045 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 = 0.423 (BCF = 2.651) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 2.71E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.285E+021 hours (1.786E+020 days) Half-Life from Model Lake : 4.675E+022 hours (1.948E+021 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.58e-006 1.17 1000 Water 35.5 1.44e+003 1000 Soil 64.4 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.47e+003 hr
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