Try beta.chemspider
3,4-Dihydro-1(2H)-quinolinyl(3,4,5-trimethoxyphenyl)methanone
COc1cc(cc(c1OC)OC)C(=O)N2CCCc3c2cccc3
InChI=1S/C19H21NO4/c1-22-16-11-14(12-17(23-2)18(16)24-3)19(21)20-10-6-8-13-7-4-5-9-15(13)20/h4-5,7,9,11-12H,6,8,10H2,1-3H3
ZNRUHYACSYSCBU-UHFFFAOYSA-N
CSID:106120, http://www.chemspider.com/Chemical-Structure.106120.html (accessed 13:06, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.08 (Adapted Stein & Brown method) Melting Pt (deg C): 186.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-008 (Modified Grain method) Subcooled liquid VP: 5.18E-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): 24.92 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.850E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -9.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2522 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1723 (months ) Biowin4 (Primary Survey Model) : 3.7437 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4848 Biowin6 (MITI Non-Linear Model): 0.2801 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3709 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): 6.91E-005 Pa (5.18E-007 mm Hg) Log Koa (Koawin est ): 12.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0434 Octanol/air (Koa) model: 1.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.611 Mackay model : 0.777 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.3570 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2828 Log Koc: 3.451 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 = 1.582 (BCF = 38.21) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 3.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.162E+008 hours (1.318E+007 days) Half-Life from Model Lake : 3.45E+009 hours (1.437E+008 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 5.38e-005 2.31 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.249 1.3e+004 0 Persistence Time: 2.66e+003 hr
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