Try beta.chemspider
3-{2,3-Dihydro-1H-indol-1-yl[1-(2-furylmethyl)-1H-tetrazol-5-yl]methyl}-6,7-dimethyl-2(1H)-quinolinone
Cc1cc2cc(c(=O)[nH]c2cc1C)C(c3nnnn3Cc4ccco4)N5CCc6c5cccc6
InChI=1S/C26H24N6O2/c1-16-12-19-14-21(26(33)27-22(19)13-17(16)2)24(31-10-9-18-6-3-4-8-23(18)31)25-28-29-30-32(25)15-20-7-5-11-34-20/h3-8,11-14,24H,9-10,15H2,1-2H3,(H,27,33)
BUCSZWZOUSTLKE-UHFFFAOYSA-N
CSID:566339, http://www.chemspider.com/Chemical-Structure.566339.html (accessed 01:56, Apr 26, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.25 (Adapted Stein & Brown method) Melting Pt (deg C): 284.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-015 (Modified Grain method) Subcooled liquid VP: 2.94E-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): 0.4364 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28025 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.403E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -15.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7010 Biowin2 (Non-Linear Model) : 0.2284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6656 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9067 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5307 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6986 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): 3.92E-010 Pa (2.94E-012 mm Hg) Log Koa (Koawin est ): 19.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+003 Octanol/air (Koa) model: 7.06E+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 = 257.2360 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.938 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 Reaction With Nitrate Radicals May Be Important! 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 : 4.007E+007 Log Koc: 7.603 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 = 2.471 (BCF = 296.1) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 1.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.112E+014 hours (4.633E+012 days) Half-Life from Model Lake : 1.213E+015 hours (5.055E+013 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 1.15e-005 0.667 1000 Water 3.94 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.31 3.89e+004 0 Persistence Time: 8.2e+003 hr
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