N-(3,4-Dimethoxyphenyl)-2,2,4,6,7-pentamethyl-1(2H)-quinolinecarboxamide
Cc1cc2c(cc1C)N(C(C=C2C)(C)C)C(=O)Nc3ccc(c(c3)OC)OC
InChI=1S/C23H28N2O3/c1-14-10-18-16(3)13-23(4,5)25(19(18)11-15(14)2)22(26)24-17-8-9-20(27-6)21(12-17)28-7/h8-13H,1-7H3,(H,24,26)
XNWPSJADYNTNIP-UHFFFAOYSA-N
CSID:1428329, http://www.chemspider.com/Chemical-Structure.1428329.html (accessed 14:22, Apr 18, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.92 (Adapted Stein & Brown method) Melting Pt (deg C): 219.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 1.22E-008 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): 0.05876 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.776E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -9.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7556 Biowin2 (Non-Linear Model) : 0.8225 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8803 (months ) Biowin4 (Primary Survey Model) : 3.1625 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1705 Biowin6 (MITI Non-Linear Model): 0.0167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8342 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 15.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 384 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.3018 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.620 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 Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.297E+004 Log Koc: 4.518 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 = 3.662 (BCF = 4587) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 7.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.597E+008 hours (6.655E+006 days) Half-Life from Model Lake : 1.742E+009 hours (7.26E+007 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.0018 0.616 1000 Water 3.64 1.44e+003 1000 Soil 54.5 2.88e+003 1000 Sediment 41.9 1.3e+004 0 Persistence Time: 4.23e+003 hr
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