Try beta.chemspider
2-Amino-3-(4-methylbenzoyl)-1,4-diphenyl-4,6,7,8-tetrahydro-5(1H)-quinolinone
Cc1ccc(cc1)C(=O)C2=C(N(C3=C(C2c4ccccc4)C(=O)CCC3)c5ccccc5)N
InChI=1S/C29H26N2O2/c1-19-15-17-21(18-16-19)28(33)27-25(20-9-4-2-5-10-20)26-23(13-8-14-24(26)32)31(29(27)30)22-11-6-3-7-12-22/h2-7,9-12,15-18,25H,8,13-14,30H2,1H3
OOGDDBUSRLZRGE-UHFFFAOYSA-N
CSID:2887476, http://www.chemspider.com/Chemical-Structure.2887476.html (accessed 04:05, May 27, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.80 (Adapted Stein & Brown method) Melting Pt (deg C): 255.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-013 (Modified Grain method) Subcooled liquid VP: 1.14E-010 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): 0.6529 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1908 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.013E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -11.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8684 Biowin2 (Non-Linear Model) : 0.3945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8579 (months ) Biowin4 (Primary Survey Model) : 2.8044 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1908 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5581 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): 1.52E-008 Pa (1.14E-010 mm Hg) Log Koa (Koawin est ): 16.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 197 Octanol/air (Koa) model: 2.41E+004 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 = 122.1728 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.051 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 1.995E+005 Log Koc: 5.300 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 = 2.485 (BCF = 305.2) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 4.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.885E+010 hours (1.202E+009 days) Half-Life from Model Lake : 3.148E+011 hours (1.311E+010 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.00184 0.987 1000 Water 5.41 1.44e+003 1000 Soil 67.6 2.88e+003 1000 Sediment 27 1.3e+004 0 Persistence Time: 3.63e+003 hr
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