6-(4-Ethylphenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(1H,8H)-dione
CCc1ccc(cc1)C2c3c(=O)nc4nc([nH]n4c3NC5=C2C(=O)CC(C5)(C)C)C
InChI=1S/C23H25N5O2/c1-5-13-6-8-14(9-7-13)17-18-15(10-23(3,4)11-16(18)29)25-20-19(17)21(30)26-22-24-12(2)27-28(20)22/h6-9,17,25H,5,10-11H2,1-4H3,(H,24,26,27,30)
HZHKNLOXOFJJEO-UHFFFAOYSA-N
CSID:580237, http://www.chemspider.com/Chemical-Structure.580237.html (accessed 01:27, Apr 20, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.85 (Adapted Stein & Brown method) Melting Pt (deg C): 284.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-015 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 0.3936 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.490E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -17.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4882 Biowin2 (Non-Linear Model) : 0.0235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9254 (months ) Biowin4 (Primary Survey Model) : 2.9543 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7300 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9536 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): 4.01E-010 Pa (3.01E-012 mm Hg) Log Koa (Koawin est ): 22.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48E+003 Octanol/air (Koa) model: 8.39E+009 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 = 70.7404 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.814 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 : 7.356E+005 Log Koc: 5.867 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 = 1.954 (BCF = 90.04) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 2.48E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.736E+016 hours (1.973E+015 days) Half-Life from Model Lake : 5.167E+017 hours (2.153E+016 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 6.58e-008 3.63 1000 Water 7.59 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 8.22 1.3e+004 0 Persistence Time: 3.12e+003 hr
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