Try beta.chemspider
1-Ethyl-4-[4-(2-pyrimidinyl)-1-piperazinyl][1,2,4]triazolo[4,3-a]quinoxaline
CCc1nnc2n1c3ccccc3nc2N4CCN(CC4)c5ncccn5
InChI=1S/C19H20N8/c1-2-16-23-24-18-17(22-14-6-3-4-7-15(14)27(16)18)25-10-12-26(13-11-25)19-20-8-5-9-21-19/h3-9H,2,10-13H2,1H3
JQTALFOYRNGDIU-UHFFFAOYSA-N
CSID:12926966, http://www.chemspider.com/Chemical-Structure.12926966.html (accessed 08:39, May 14, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.56 (Adapted Stein & Brown method) Melting Pt (deg C): 225.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-011 (Modified Grain method) Subcooled liquid VP: 5.16E-009 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): 0.04087 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.189E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -12.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2201 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8182 (months ) Biowin4 (Primary Survey Model) : 2.6832 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4486 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6630 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): 6.88E-007 Pa (5.16E-009 mm Hg) Log Koa (Koawin est ): 17.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.36 Octanol/air (Koa) model: 2.6E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.9322 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.287E+004 Log Koc: 4.517 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 = 2.913 (BCF = 819) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 1.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.836E+010 hours (4.099E+009 days) Half-Life from Model Lake : 1.073E+012 hours (4.471E+010 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 1.24e-005 1.25 1000 Water 7.2 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 11 1.3e+004 0 Persistence Time: 3.21e+003 hr
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