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4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-quinoxalinyl]piperazin-1-ium
n1c4c(nc(c1N2CC[NH2+]CC2)n3nc(cc3C)C)cccc4
InChI=1S/C17H20N6/c1-12-11-13(2)23(21-12)17-16(22-9-7-18-8-10-22)19-14-5-3-4-6-15(14)20-17/h3-6,11,18H,7-10H2,1-2H3/p+1
JOXVPXFHRAAKSL-UHFFFAOYSA-O
CSID:5582377, http://www.chemspider.com/Chemical-Structure.5582377.html (accessed 22:48, Jun 15, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.62 (Adapted Stein & Brown method) Melting Pt (deg C): 202.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-009 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 906.3 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7479e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.044E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -16.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6586 Biowin2 (Non-Linear Model) : 0.2093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1376 (months ) Biowin4 (Primary Survey Model) : 3.0210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0539 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7622 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): 1.35E-005 Pa (1.01E-007 mm Hg) Log Koa (Koawin est ): 18.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.223 Octanol/air (Koa) model: 9.29E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.889 Mackay model : 0.947 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 330.7328 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.285 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.454E+004 Log Koc: 4.163 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 = 1.185 (BCF = 15.31) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 1.82E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.649E+014 hours (2.354E+013 days) Half-Life from Model Lake : 6.163E+015 hours (2.568E+014 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 1.37e-010 0.776 1000 Water 15.3 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 2.32e+003 hr
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