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1-(1H-Indol-3-ylmethyl)-4-(2-pyrimidinyl)piperazin-1-ium
n1cccnc1N2CC[NH+](CC2)Cc4c3ccccc3nc4
InChI=1S/C17H19N5/c1-2-5-16-15(4-1)14(12-20-16)13-21-8-10-22(11-9-21)17-18-6-3-7-19-17/h1-7,12,20H,8-11,13H2/p+1
GKKBEFXMNBECNL-UHFFFAOYSA-O
CSID:5324510, http://www.chemspider.com/Chemical-Structure.5324510.html (accessed 15:10, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.99 (Adapted Stein & Brown method) Melting Pt (deg C): 192.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-009 (Modified Grain method) Subcooled liquid VP: 3.11E-007 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): 2825 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1724.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.324E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -10.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1974 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0413 (months ) Biowin4 (Primary Survey Model) : 2.8485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2414 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5645 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): 4.15E-005 Pa (3.11E-007 mm Hg) Log Koa (Koawin est ): 12.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0723 Octanol/air (Koa) model: 0.883 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.723 Mackay model : 0.853 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 334.7097 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.008 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.137E+004 Log Koc: 4.056 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 = 0.819 (BCF = 6.591) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 6.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.582E+009 hours (6.591E+007 days) Half-Life from Model Lake : 1.726E+010 hours (7.19E+008 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 2.16e-005 0.767 1000 Water 23.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.87e+003 hr
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