Try beta.chemspider
2-Cyano-2-[3-(4-ethyl-1-piperazinyl)-2-quinoxalinyl]-N-(2-phenylethyl)acetamide
CCN1CCN(CC1)c2c(nc3ccccc3n2)C(C#N)C(=O)NCCc4ccccc4
InChI=1S/C25H28N6O/c1-2-30-14-16-31(17-15-30)24-23(28-21-10-6-7-11-22(21)29-24)20(18-26)25(32)27-13-12-19-8-4-3-5-9-19/h3-11,20H,2,12-17H2,1H3,(H,27,32)
WHVYPISLEKFSTG-UHFFFAOYSA-N
CSID:2854703, http://www.chemspider.com/Chemical-Structure.2854703.html (accessed 23:08, Apr 23, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.51 (Adapted Stein & Brown method) Melting Pt (deg C): 283.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-015 (Modified Grain method) Subcooled liquid VP: 3.26E-012 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): 0.8917 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17324 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.846E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -20.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8329 Biowin2 (Non-Linear Model) : 0.8993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5531 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7300 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3475 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1185 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): 4.35E-010 Pa (3.26E-012 mm Hg) Log Koa (Koawin est ): 24.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.9E+003 Octanol/air (Koa) model: 8.75E+011 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 = 171.5700 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 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 : 5.277E+005 Log Koc: 5.722 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 = 2.089 (BCF = 122.7) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 2.86E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.238E+019 hours (1.766E+018 days) Half-Life from Model Lake : 4.623E+020 hours (1.926E+019 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 2.81e-011 1.5 1000 Water 4.56 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.694 3.89e+004 0 Persistence Time: 7.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight