Try beta.chemspider
N-(4-Bromophenyl)-2-{3-oxo-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,2,3,4-tetrahydro-2-quinoxalinyl}acetamide
c1ccc2c(c1)NC(=O)C(N2CC(=O)N3CCCC3)CC(=O)Nc4ccc(cc4)Br
InChI=1S/C22H23BrN4O3/c23-15-7-9-16(10-8-15)24-20(28)13-19-22(30)25-17-5-1-2-6-18(17)27(19)14-21(29)26-11-3-4-12-26/h1-2,5-10,19H,3-4,11-14H2,(H,24,28)(H,25,30)
GPRJFZJGICONEF-UHFFFAOYSA-N
CSID:11032463, http://www.chemspider.com/Chemical-Structure.11032463.html (accessed 19:27, Jul 6, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.54 (Adapted Stein & Brown method) Melting Pt (deg C): 304.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-016 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 6.557 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.466E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -16.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8380 Biowin2 (Non-Linear Model) : 0.6198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6041 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0276 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0945 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): 2.76E-011 Pa (2.07E-013 mm Hg) Log Koa (Koawin est ): 19.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+005 Octanol/air (Koa) model: 4.61E+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 = 165.0814 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.778 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 : 2.763E+005 Log Koc: 5.441 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 = 1.303 (BCF = 20.08) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 5.18E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.454E+015 hours (1.022E+014 days) Half-Life from Model Lake : 2.677E+016 hours (1.115E+015 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 1.39e-005 1.55 1000 Water 10.8 4.32e+003 1000 Soil 89.1 8.64e+003 1000 Sediment 0.119 3.89e+004 0 Persistence Time: 5.09e+003 hr
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