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N~2~-Benzyl-6-(4-benzyl-1-piperidinyl)-N~2~-methyl-5-nitro-2,4-pyrimidinediamine
CN(Cc1ccccc1)c2nc(c(c(n2)N3CCC(CC3)Cc4ccccc4)[N+](=O)[O-])N
InChI=1S/C24H28N6O2/c1-28(17-20-10-6-3-7-11-20)24-26-22(25)21(30(31)32)23(27-24)29-14-12-19(13-15-29)16-18-8-4-2-5-9-18/h2-11,19H,12-17H2,1H3,(H2,25,26,27)
PUBYKMDGYNZBGN-UHFFFAOYSA-N
CSID:3168136, http://www.chemspider.com/Chemical-Structure.3168136.html (accessed 16:35, Apr 24, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 745.96 (Adapted Stein & Brown method) Melting Pt (deg C): 327.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-021 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 8.54 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039923 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.01E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.615E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -21.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2077 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5657 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4791 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8517 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1964 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): 4.01E-016 Pa (3.01E-018 mm Hg) Log Koa (Koawin est ): 24.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48E+009 Octanol/air (Koa) model: 3.75E+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 = 238.9041 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 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 : 4.27E+006 Log Koc: 6.630 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 = 1.415 (BCF = 25.99) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 9.01E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.353E+020 hours (5.638E+018 days) Half-Life from Model Lake : 1.476E+021 hours (6.15E+019 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 1.75e-005 1.07 1000 Water 8.95 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 0.138 3.89e+004 0 Persistence Time: 5.65e+003 hr
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