Try beta.chemspider
(7-Methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl pivalate
Cc1ccc2cc(c(=O)[nH]c2c1)COC(=O)C(C)(C)C
InChI=1S/C16H19NO3/c1-10-5-6-11-8-12(14(18)17-13(11)7-10)9-20-15(19)16(2,3)4/h5-8H,9H2,1-4H3,(H,17,18)
NWVQYYFLOMCTGX-UHFFFAOYSA-N
CSID:819428, http://www.chemspider.com/Chemical-Structure.819428.html (accessed 04:21, May 6, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.22 (Adapted Stein & Brown method) Melting Pt (deg C): 179.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-008 (Modified Grain method) Subcooled liquid VP: 1.7E-006 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): 25.71 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.931E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -9.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8725 Biowin2 (Non-Linear Model) : 0.9914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3942 (weeks-months) Biowin4 (Primary Survey Model) : 3.6658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5599 Biowin6 (MITI Non-Linear Model): 0.3893 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8385 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): 0.000227 Pa (1.7E-006 mm Hg) Log Koa (Koawin est ): 12.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0132 Octanol/air (Koa) model: 1.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.323 Mackay model : 0.514 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.2456 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs 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): 0.419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 452.2 Log Koc: 2.655 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.676E-002 L/mol-sec Kb Half-Life at pH 8: 1.310 years Kb Half-Life at pH 7: 13.104 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.854 (BCF = 71.46) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 6.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.52E+008 hours (6.332E+006 days) Half-Life from Model Lake : 1.658E+009 hours (6.907E+007 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 7.78e-005 0.97 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.566 8.1e+003 0 Persistence Time: 1.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight