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3-(2-Chlorobenzyl)-2-methyl-11-(2-methylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
Cc1ccccc1n2c3c(c4c2nc5ccccc5n4)c(=O)n(c(n3)C)Cc6ccccc6Cl
InChI=1S/C27H20ClN5O/c1-16-9-3-8-14-22(16)33-25-23(24-26(33)31-21-13-7-6-12-20(21)30-24)27(34)32(17(2)29-25)15-18-10-4-5-11-19(18)28/h3-14H,15H2,1-2H3
KJZMYWVHNGSTLK-UHFFFAOYSA-N
CSID:3048745, http://www.chemspider.com/Chemical-Structure.3048745.html (accessed 14:03, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.42 (Adapted Stein & Brown method) Melting Pt (deg C): 296.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-016 (Modified Grain method) Subcooled liquid VP: 5.92E-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): 0.0009582 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.583E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -19.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6081 Biowin2 (Non-Linear Model) : 0.0867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8338 (months ) Biowin4 (Primary Survey Model) : 3.1471 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4565 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7379 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): 7.89E-011 Pa (5.92E-013 mm Hg) Log Koa (Koawin est ): 24.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.8E+004 Octanol/air (Koa) model: 1.83E+012 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 = 45.5606 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.817 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 : 9.919E+006 Log Koc: 6.996 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 = 3.791 (BCF = 6178) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 2.22E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.693E+017 hours (2.372E+016 days) Half-Life from Model Lake : 6.21E+018 hours (2.588E+017 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 2.04e-008 5.64 1000 Water 2.86 1.44e+003 1000 Soil 53.4 2.88e+003 1000 Sediment 43.8 1.3e+004 0 Persistence Time: 4.93e+003 hr
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