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Ethyl 4-[(2,3-diphenyl-6-quinoxalinyl)carbonyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(c2)nc(c(n3)c4ccccc4)c5ccccc5
InChI=1S/C28H26N4O3/c1-2-35-28(34)32-17-15-31(16-18-32)27(33)22-13-14-23-24(19-22)30-26(21-11-7-4-8-12-21)25(29-23)20-9-5-3-6-10-20/h3-14,19H,2,15-18H2,1H3
VIGFPAMVQSNDMA-UHFFFAOYSA-N
CSID:3127997, http://www.chemspider.com/Chemical-Structure.3127997.html (accessed 05:18, May 8, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.49 (Adapted Stein & Brown method) Melting Pt (deg C): 287.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-015 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.6894 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.057E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -15.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0713 Biowin2 (Non-Linear Model) : 0.9755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1113 (months ) Biowin4 (Primary Survey Model) : 3.5835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3571 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0697 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): 2.52E-010 Pa (1.89E-012 mm Hg) Log Koa (Koawin est ): 19.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+004 Octanol/air (Koa) model: 3.41E+006 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 = 57.3164 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.239 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 : 1.116E+006 Log Koc: 6.048 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.212 (BCF = 163) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.193E+014 hours (4.971E+012 days) Half-Life from Model Lake : 1.301E+015 hours (5.423E+013 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 4.94e-005 4.48 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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