Try beta.chemspider
- Double-bond stereo
2-[(E)-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-3-(4-methylphenyl)-4(3H)-quinazolinone
CCN1c2ccccc2/C(=C\c3nc4ccccc4c(=O)n3c5ccc(cc5)C)/C1=O
InChI=1S/C26H21N3O2/c1-3-28-23-11-7-5-8-19(23)21(25(28)30)16-24-27-22-10-6-4-9-20(22)26(31)29(24)18-14-12-17(2)13-15-18/h4-16H,3H2,1-2H3/b21-16+
PUNQTZWMAFMSOJ-LTGZKZEYSA-N
CSID:4659815, http://www.chemspider.com/Chemical-Structure.4659815.html (accessed 18:39, Apr 25, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.55 (Adapted Stein & Brown method) Melting Pt (deg C): 270.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-014 (Modified Grain method) Subcooled liquid VP: 1.78E-011 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): 0.1015 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0052527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.891E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -10.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0285 Biowin2 (Non-Linear Model) : 0.9602 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1154 (months ) Biowin4 (Primary Survey Model) : 3.6022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0507 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9437 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): 2.37E-009 Pa (1.78E-011 mm Hg) Log Koa (Koawin est ): 15.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+003 Octanol/air (Koa) model: 738 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 = 62.5610 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.052 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 4.026E+005 Log Koc: 5.605 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 = 3.297 (BCF = 1981) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 1.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.38E+008 hours (3.908E+007 days) Half-Life from Model Lake : 1.023E+010 hours (4.264E+008 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.0445 3.12 1000 Water 7.04 1.44e+003 1000 Soil 60.6 2.88e+003 1000 Sediment 32.3 1.3e+004 0 Persistence Time: 2.65e+003 hr
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