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2-(3-Isopropoxyphenyl)-N-(4-morpholinyl)-4-quinolinecarboxamide
CC(C)Oc1cccc(c1)c2cc(c3ccccc3n2)C(=O)NN4CCOCC4
InChI=1S/C23H25N3O3/c1-16(2)29-18-7-5-6-17(14-18)22-15-20(19-8-3-4-9-21(19)24-22)23(27)25-26-10-12-28-13-11-26/h3-9,14-16H,10-13H2,1-2H3,(H,25,27)
SXRCDCDPJRHZEE-UHFFFAOYSA-N
CSID:1660277, http://www.chemspider.com/Chemical-Structure.1660277.html (accessed 01:55, Apr 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.02 (Adapted Stein & Brown method) Melting Pt (deg C): 255.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-013 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 6.839 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6144.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.742E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -16.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3457 Biowin2 (Non-Linear Model) : 0.0234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2673 (weeks-months) Biowin4 (Primary Survey Model) : 3.3503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5258 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9071 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): 1.59E-008 Pa (1.19E-010 mm Hg) Log Koa (Koawin est ): 20.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 189 Octanol/air (Koa) model: 2.84E+007 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 = 137.8557 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.799E+004 Log Koc: 4.763 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 = 1.738 (BCF = 54.68) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 3.12E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.713E+015 hours (1.547E+014 days) Half-Life from Model Lake : 4.05E+016 hours (1.688E+015 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 3.06e-008 1.86 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.411 8.1e+003 0 Persistence Time: 1.8e+003 hr
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