Try beta.chemspider
2-(4-Benzyl-1-piperazinyl)-N-(4-methylphenyl)-5-nitro-4,6-pyrimidinediamine
Cc1ccc(cc1)Nc2c(c(nc(n2)N3CCN(CC3)Cc4ccccc4)N)[N+](=O)[O-]
InChI=1S/C22H25N7O2/c1-16-7-9-18(10-8-16)24-21-19(29(30)31)20(23)25-22(26-21)28-13-11-27(12-14-28)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H3,23,24,25,26)
VPDJTQAVHNXTPT-UHFFFAOYSA-N
CSID:2681651, http://www.chemspider.com/Chemical-Structure.2681651.html (accessed 08:08, May 29, 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) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.09 (Adapted Stein & Brown method) Melting Pt (deg C): 329.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-022 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 7688 log Kow used: 0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.58 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 : 3.20E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.693E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -25.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1479 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4376 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3847 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8945 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8068 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): 2.95E-016 Pa (2.21E-018 mm Hg) Log Koa (Koawin est ): 26.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+010 Octanol/air (Koa) model: 6.81E+013 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 = 317.5583 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.251 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 : 1.704E+006 Log Koc: 6.231 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: 0.56 (estimated) Volatilization from Water: Henry LC: 3.2E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.752E+024 hours (1.563E+023 days) Half-Life from Model Lake : 4.093E+025 hours (1.705E+024 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.07e-009 0.808 1000 Water 51.2 4.32e+003 1000 Soil 48.7 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.58e+003 hr
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