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4-[4-(Dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CC1=C(C(C2=C(N1)CC(CC2=O)c3ccccc3)c4ccc(cc4)N(C)C)C(=O)Nc5cccc(c5)F
InChI=1S/C31H30FN3O2/c1-19-28(31(37)34-24-11-7-10-23(32)18-24)29(21-12-14-25(15-13-21)35(2)3)30-26(33-19)16-22(17-27(30)36)20-8-5-4-6-9-20/h4-15,18,22,29,33H,16-17H2,1-3H3,(H,34,37)
PKKHMCPDQSLQQU-UHFFFAOYSA-N
CSID:4330252, http://www.chemspider.com/Chemical-Structure.4330252.html (accessed 15:35, Apr 24, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.80 (Adapted Stein & Brown method) Melting Pt (deg C): 297.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-016 (Modified Grain method) Subcooled liquid VP: 5.44E-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): 0.016 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.058E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -17.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1046 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2623 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9525 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4241 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6851 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): 7.25E-011 Pa (5.44E-013 mm Hg) Log Koa (Koawin est ): 22.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.14E+004 Octanol/air (Koa) model: 1.12E+010 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 = 361.4222 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.308 Min Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 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 : 2.85E+006 Log Koc: 6.455 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 = 3.519 (BCF = 3302) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 1.62E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.046E+015 hours (3.352E+014 days) Half-Life from Model Lake : 8.777E+016 hours (3.657E+015 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 7.28e-007 0.46 1000 Water 2.01 4.32e+003 1000 Soil 71.4 8.64e+003 1000 Sediment 26.6 3.89e+004 0 Persistence Time: 1.1e+004 hr
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