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2-{2-[3-(3,4-Dimethylphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]ethyl}-1H-isoindole-1,3(2H)-dione
Cc1ccc(cc1C)n2c(nc3ccccc3c2=O)CCN4C(=O)c5ccccc5C4=O
InChI=1S/C26H21N3O3/c1-16-11-12-18(15-17(16)2)29-23(27-22-10-6-5-9-21(22)26(29)32)13-14-28-24(30)19-7-3-4-8-20(19)25(28)31/h3-12,15H,13-14H2,1-2H3
NTKWKOOHSJNNDC-UHFFFAOYSA-N
CSID:1440582, http://www.chemspider.com/Chemical-Structure.1440582.html (accessed 13:19, Apr 28, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.67 (Adapted Stein & Brown method) Melting Pt (deg C): 304.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-016 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 0.01507 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0045232 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.101E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -13.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8654 Biowin2 (Non-Linear Model) : 0.6986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0594 (months ) Biowin4 (Primary Survey Model) : 3.3051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1489 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4731 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): 2.91E-011 Pa (2.18E-013 mm Hg) Log Koa (Koawin est ): 19.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+005 Octanol/air (Koa) model: 5.36E+006 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 = 62.9990 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.037 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 : 2.596E+005 Log Koc: 5.414 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 = 3.954 (BCF = 8999) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 1.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.795E+011 hours (4.081E+010 days) Half-Life from Model Lake : 1.069E+013 hours (4.452E+011 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.0171 4.08 1000 Water 2.52 1.44e+003 1000 Soil 45 2.88e+003 1000 Sediment 52.4 1.3e+004 0 Persistence Time: 4.65e+003 hr
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