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6-Methyl-4-{4-[(3-methylbenzyl)oxy]phenyl}-3,4-dihydropyrido[3',2':5,6]pyrimido[1,2-a]benzimidazole-2,5(1H,6H)-dione
Cc1cccc(c1)COc2ccc(cc2)C3CC(=O)Nc4c3c(=O)n(c5n4c6ccccc6n5)C
InChI=1S/C28H24N4O3/c1-17-6-5-7-18(14-17)16-35-20-12-10-19(11-13-20)21-15-24(33)30-26-25(21)27(34)31(2)28-29-22-8-3-4-9-23(22)32(26)28/h3-14,21H,15-16H2,1-2H3,(H,30,33)
GCRRQTDLMFGBON-UHFFFAOYSA-N
CSID:4462147, http://www.chemspider.com/Chemical-Structure.4462147.html (accessed 11:00, May 21, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 763.73 (Adapted Stein & Brown method) Melting Pt (deg C): 335.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.46E-019 (Modified Grain method) Subcooled liquid VP: 3.19E-015 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): 0.142 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.072E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1879 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8564 (months ) Biowin4 (Primary Survey Model) : 3.5285 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1266 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9269 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): 4.25E-013 Pa (3.19E-015 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.05E+006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.9445 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.314 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.51E+006 Log Koc: 6.179 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 = 2.843 (BCF = 696) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 4.07E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.099E+014 hours (1.291E+013 days) Half-Life from Model Lake : 3.381E+015 hours (1.409E+014 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.00737 0.627 1000 Water 9.27 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 11.5 1.3e+004 0 Persistence Time: 2.39e+003 hr
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