Try beta.chemspider
2-(2,4-Dichlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-propanone
CC(C(=O)N1CCc2cc(c(cc2C1)OC)OC)Oc3ccc(cc3Cl)Cl
InChI=1S/C20H21Cl2NO4/c1-12(27-17-5-4-15(21)10-16(17)22)20(24)23-7-6-13-8-18(25-2)19(26-3)9-14(13)11-23/h4-5,8-10,12H,6-7,11H2,1-3H3
LGCMKJZSSSFJLI-UHFFFAOYSA-N
CSID:4076651, http://www.chemspider.com/Chemical-Structure.4076651.html (accessed 05:44, Jun 1, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.08 (Adapted Stein & Brown method) Melting Pt (deg C): 208.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-010 (Modified Grain method) Subcooled liquid VP: 4.61E-008 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): 0.6195 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.558E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -11.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8479 Biowin2 (Non-Linear Model) : 0.9595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5758 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1161 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1331 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): 6.15E-006 Pa (4.61E-008 mm Hg) Log Koa (Koawin est ): 15.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.488 Octanol/air (Koa) model: 647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.8985 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.367 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.408E+005 Log Koc: 5.149 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 = 2.573 (BCF = 374.1) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 1.65E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.188E+009 hours (2.995E+008 days) Half-Life from Model Lake : 7.841E+010 hours (3.267E+009 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 7.41e-006 2.73 1000 Water 3.82 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 3.13 3.89e+004 0 Persistence Time: 8.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight