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1-Allyl-3,3-dimethyl-4-(3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone
CC1(C(=O)N(c2ccccc2N1C(=O)c3cccc(c3)[N+](=O)[O-])CC=C)C
InChI=1S/C20H19N3O4/c1-4-12-21-16-10-5-6-11-17(16)22(20(2,3)19(21)25)18(24)14-8-7-9-15(13-14)23(26)27/h4-11,13H,1,12H2,2-3H3
HNLCMFGQFJRQSY-UHFFFAOYSA-N
CSID:956201, http://www.chemspider.com/Chemical-Structure.956201.html (accessed 10:57, Apr 25, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.40 (Adapted Stein & Brown method) Melting Pt (deg C): 231.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-011 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 10.23 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.768E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -8.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5049 Biowin2 (Non-Linear Model) : 0.2633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9016 (months ) Biowin4 (Primary Survey Model) : 3.4696 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1071 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9651 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): 3.23E-007 Pa (2.42E-009 mm Hg) Log Koa (Koawin est ): 11.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3 Octanol/air (Koa) model: 0.0522 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.807 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.9077 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.386 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5663 Log Koc: 3.753 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 = 1.373 (BCF = 23.58) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 5.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.988E+007 hours (8.283E+005 days) Half-Life from Model Lake : 2.169E+008 hours (9.036E+006 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.0707 5.23 1000 Water 15.2 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.19 1.3e+004 0 Persistence Time: 1.89e+003 hr
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