1-(3,4-Dihydro-1(2H)-quinolinyl)-2-[5-methyl-2-(2-methyl-2-propanyl)phenoxy]ethanone
Cc1ccc(c(c1)OCC(=O)N2CCCc3c2cccc3)C(C)(C)C
InChI=1S/C22H27NO2/c1-16-11-12-18(22(2,3)4)20(14-16)25-15-21(24)23-13-7-9-17-8-5-6-10-19(17)23/h5-6,8,10-12,14H,7,9,13,15H2,1-4H3
CAPRVTRAVLNMDA-UHFFFAOYSA-N
CSID:633321, http://www.chemspider.com/Chemical-Structure.633321.html (accessed 08:38, Apr 19, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.19 (Adapted Stein & Brown method) Melting Pt (deg C): 181.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-008 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 0.134 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1788 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.208E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -6.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8544 Biowin2 (Non-Linear Model) : 0.9300 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9793 (months ) Biowin4 (Primary Survey Model) : 3.3529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2311 Biowin6 (MITI Non-Linear Model): 0.0676 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5023 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): 7.27E-005 Pa (5.45E-007 mm Hg) Log Koa (Koawin est ): 12.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0413 Octanol/air (Koa) model: 0.299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.599 Mackay model : 0.768 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.6574 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.356 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.747E+004 Log Koc: 4.574 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 = 3.574 (BCF = 3751) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 7.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.509E+005 hours (6285 days) Half-Life from Model Lake : 1.646E+006 hours (6.857E+004 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.024 2.71 1000 Water 4.59 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 43.2 1.3e+004 0 Persistence Time: 3.46e+003 hr
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