Try beta.chemspider
6-(4-Benzyl-1-piperidinyl)-5-nitro-N~2~-(2-phenylethyl)-2,4-pyrimidinediamine
c1ccc(cc1)CCNc2nc(c(c(n2)N3CCC(CC3)Cc4ccccc4)[N+](=O)[O-])N
InChI=1S/C24H28N6O2/c25-22-21(30(31)32)23(28-24(27-22)26-14-11-18-7-3-1-4-8-18)29-15-12-20(13-16-29)17-19-9-5-2-6-10-19/h1-10,20H,11-17H2,(H3,25,26,27,28)
SJCKFYJMUAXNMG-UHFFFAOYSA-N
CSID:3503113, http://www.chemspider.com/Chemical-Structure.3503113.html (accessed 18:00, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 756.38 (Adapted Stein & Brown method) Melting Pt (deg C): 332.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-022 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 5.287 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024293 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.866E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -22.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2339 Biowin2 (Non-Linear Model) : 0.0118 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6107 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5902 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8756 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4082 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): 1.83E-016 Pa (1.37E-018 mm Hg) Log Koa (Koawin est ): 25.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+010 Octanol/air (Koa) model: 1E+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 = 240.7859 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 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 : 6.34E+006 Log Koc: 6.802 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 = 1.602 (BCF = 40.04) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 5.84E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.087E+021 hours (8.698E+019 days) Half-Life from Model Lake : 2.277E+022 hours (9.488E+020 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 2.25e-006 1.07 1000 Water 6.91 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 0.19 3.89e+004 0 Persistence Time: 6.46e+003 hr
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