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1-Benzyl-4-[6-methyl-2-(4-nitro-1H-pyrazol-1-yl)-4-pyrimidinyl]piperazin-1-ium
[O-][N+](=O)c1cn(nc1)c2nc(cc(n2)C)N3CC[NH+](CC3)Cc4ccccc4
InChI=1S/C19H21N7O2/c1-15-11-18(22-19(21-15)25-14-17(12-20-25)26(27)28)24-9-7-23(8-10-24)13-16-5-3-2-4-6-16/h2-6,11-12,14H,7-10,13H2,1H3/p+1
MKANCPMWUSZEFQ-UHFFFAOYSA-O
CSID:5746366, http://www.chemspider.com/Chemical-Structure.5746366.html (accessed 15:49, Jun 16, 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) = -1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.00 (Adapted Stein & Brown method) Melting Pt (deg C): 300.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-019 (Modified Grain method) Subcooled liquid VP: 2.13E-016 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): 2.116e+004 log Kow used: -1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.187E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.20 (KowWin est) Log Kaw used: -27.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3387 Biowin2 (Non-Linear Model) : 0.0114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7960 (months ) Biowin4 (Primary Survey Model) : 2.6592 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4682 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1557 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): 2.84E-014 Pa (2.13E-016 mm Hg) Log Koa (Koawin est ): 26.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+008 Octanol/air (Koa) model: 1.16E+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 = 208.5022 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 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 : 3.284E+004 Log Koc: 4.516 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: -1.20 (estimated) Volatilization from Water: Henry LC: 3.26E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.503E+026 hours (1.46E+025 days) Half-Life from Model Lake : 3.821E+027 hours (1.592E+026 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.61e-013 1.23 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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