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11-(4-Ethylphenyl)-3-(4-fluorobenzyl)-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CCc1ccc(cc1)n2c3c(c4c2nc5ccccc5n4)c(=O)n(c(n3)C)Cc6ccc(cc6)F
InChI=1S/C28H22FN5O/c1-3-18-10-14-21(15-11-18)34-26-24(25-27(34)32-23-7-5-4-6-22(23)31-25)28(35)33(17(2)30-26)16-19-8-12-20(29)13-9-19/h4-15H,3,16H2,1-2H3
UXCCYEMFFWAHFH-UHFFFAOYSA-N
CSID:1516917, http://www.chemspider.com/Chemical-Structure.1516917.html (accessed 13:14, Jun 14, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.65 (Adapted Stein & Brown method) Melting Pt (deg C): 291.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-015 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.0009052 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.816E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -18.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0183 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6389 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3294 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5348 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1652 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): 1.44E-010 Pa (1.08E-012 mm Hg) Log Koa (Koawin est ): 24.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+004 Octanol/air (Koa) model: 9.82E+011 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 = 47.8049 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.685 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 : 1.839E+007 Log Koc: 7.265 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 = 3.827 (BCF = 6715) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 4.64E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.717E+017 hours (1.132E+016 days) Half-Life from Model Lake : 2.964E+018 hours (1.235E+017 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 8.96e-009 5.37 1000 Water 1.35 4.32e+003 1000 Soil 62.7 8.64e+003 1000 Sediment 36 3.89e+004 0 Persistence Time: 1.26e+004 hr
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