Try beta.chemspider
5-Nitro-2,6-bis(4-phenyl-1-piperazinyl)-4-pyrimidinamine
c1ccc(cc1)N2CCN(CC2)c3c(c(nc(n3)N4CCN(CC4)c5ccccc5)N)[N+](=O)[O-]
InChI=1S/C24H28N8O2/c25-22-21(32(33)34)23(30-15-11-28(12-16-30)19-7-3-1-4-8-19)27-24(26-22)31-17-13-29(14-18-31)20-9-5-2-6-10-20/h1-10H,11-18H2,(H2,25,26,27)
MMVSSQOGCWUVFN-UHFFFAOYSA-N
CSID:4015777, http://www.chemspider.com/Chemical-Structure.4015777.html (accessed 12:57, Apr 25, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 787.26 (Adapted Stein & Brown method) Melting Pt (deg C): 346.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-023 (Modified Grain method) Subcooled liquid VP: 1.33E-019 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): 100.5 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1694 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.716E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -25.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2708 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0691 (recalcitrant) Biowin4 (Primary Survey Model) : 1.9312 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9273 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.6569 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): 1.77E-017 Pa (1.33E-019 mm Hg) Log Koa (Koawin est ): 27.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+011 Octanol/air (Koa) model: 2.5E+014 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 = 285.4722 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.977 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 : 5.162E+006 Log Koc: 6.713 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 = 0.290 (BCF = 1.95) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 4.68E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.688E+024 hours (1.12E+023 days) Half-Life from Model Lake : 2.932E+025 hours (1.222E+024 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 7.13e-008 0.899 1000 Water 42.2 4.32e+003 1000 Soil 57.7 8.64e+003 1000 Sediment 0.0999 3.89e+004 0 Persistence Time: 1.87e+003 hr
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