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6-(4-Benzyl-1-piperazinyl)-N~2~-(4-methoxyphenyl)-5-nitro-2,4-pyrimidinediamine
COc1ccc(cc1)Nc2nc(c(c(n2)N3CCN(CC3)Cc4ccccc4)[N+](=O)[O-])N
InChI=1S/C22H25N7O3/c1-32-18-9-7-17(8-10-18)24-22-25-20(23)19(29(30)31)21(26-22)28-13-11-27(12-14-28)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H3,23,24,25,26)
LOYYRULNSREEPQ-UHFFFAOYSA-N
CSID:12238838, http://www.chemspider.com/Chemical-Structure.12238838.html (accessed 16:44, May 23, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.95 (Adapted Stein & Brown method) Melting Pt (deg C): 260.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-013 (Modified Grain method) Subcooled liquid VP: 6.18E-011 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): 13.71 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.813E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -14.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3828 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2516 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4003 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9633 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1130 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): 8.24E-009 Pa (6.18E-011 mm Hg) Log Koa (Koawin est ): 18.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 364 Octanol/air (Koa) model: 9.46E+005 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 = 318.2519 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.198 Min 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 : 1.749E+005 Log Koc: 5.243 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 = 2.127 (BCF = 134) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 2.97E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.114E+013 hours (1.714E+012 days) Half-Life from Model Lake : 4.488E+014 hours (1.87E+013 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 1.34e-006 0.807 1000 Water 4.47 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.782 3.89e+004 0 Persistence Time: 7.8e+003 hr
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