Try beta.chemspider
Ethyl oxo(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)acetate
CCOC(=O)C(=O)N1c2ccccc2C(CC1(C)C)(C)c3ccccc3
InChI=1S/C22H25NO3/c1-5-26-20(25)19(24)23-18-14-10-9-13-17(18)22(4,15-21(23,2)3)16-11-7-6-8-12-16/h6-14H,5,15H2,1-4H3
DZUCKZHCZIGEKQ-UHFFFAOYSA-N
CSID:2149682, http://www.chemspider.com/Chemical-Structure.2149682.html (accessed 13:41, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.94 (Adapted Stein & Brown method) Melting Pt (deg C): 191.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-009 (Modified Grain method) Subcooled liquid VP: 3.7E-007 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): 3.214 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.626E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -7.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7248 Biowin2 (Non-Linear Model) : 0.9586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1063 (months ) Biowin4 (Primary Survey Model) : 3.4731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4169 Biowin6 (MITI Non-Linear Model): 0.1591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2814 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): 4.93E-005 Pa (3.7E-007 mm Hg) Log Koa (Koawin est ): 11.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0608 Octanol/air (Koa) model: 0.144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.687 Mackay model : 0.829 Octanol/air (Koa) model: 0.92 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.7680 E-12 cm3/molecule-sec Half-Life = 0.470 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.758 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7368 Log Koc: 3.867 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 = 2.254 (BCF = 179.5) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 2.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.811E+006 hours (1.588E+005 days) Half-Life from Model Lake : 4.158E+007 hours (1.732E+006 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.00534 11.3 1000 Water 8.79 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.78 1.3e+004 0 Persistence Time: 2.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight