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N-Allyl-2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-quinoxalinyl}-2-cyanoacetamide
C=CCNC(=O)C(C#N)c1c(nc2ccccc2n1)N3CCN(CC3)Cc4ccc5c(c4)OCO5
InChI=1S/C26H26N6O3/c1-2-9-28-26(33)19(15-27)24-25(30-21-6-4-3-5-20(21)29-24)32-12-10-31(11-13-32)16-18-7-8-22-23(14-18)35-17-34-22/h2-8,14,19H,1,9-13,16-17H2,(H,28,33)
YEFZMQBBUXDESS-UHFFFAOYSA-N
CSID:3052865, http://www.chemspider.com/Chemical-Structure.3052865.html (accessed 06:46, Jun 5, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.05 (Adapted Stein & Brown method) Melting Pt (deg C): 304.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-016 (Modified Grain method) Subcooled liquid VP: 2E-013 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): 0.5607 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1604.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.645E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -23.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8940 Biowin2 (Non-Linear Model) : 0.9762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3969 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8873 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1099 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9624 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): 2.67E-011 Pa (2E-013 mm Hg) Log Koa (Koawin est ): 27.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+005 Octanol/air (Koa) model: 8.63E+014 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 = 239.2369 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 1.644E+005 Log Koc: 5.216 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 = 2.031 (BCF = 107.5) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 2.47E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.142E+022 hours (2.142E+021 days) Half-Life from Model Lake : 5.609E+023 hours (2.337E+022 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 4.56e-013 1.03 1000 Water 4.7 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.588 3.89e+004 0 Persistence Time: 7.65e+003 hr
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