Try beta.chemspider
Methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CCCC2=O)c3ccc(cc3Cl)Cl)C(=O)OC
InChI=1S/C18H17Cl2NO3/c1-9-15(18(23)24-2)16(11-7-6-10(19)8-12(11)20)17-13(21-9)4-3-5-14(17)22/h6-8,16,21H,3-5H2,1-2H3
SRRGUMADVKEVHZ-UHFFFAOYSA-N
CSID:2123856, http://www.chemspider.com/Chemical-Structure.2123856.html (accessed 23:35, Apr 25, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.98 (Adapted Stein & Brown method) Melting Pt (deg C): 195.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-009 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 18.23 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.992E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -10.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5979 Biowin2 (Non-Linear Model) : 0.2871 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0439 (months ) Biowin4 (Primary Survey Model) : 3.1701 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2046 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8981 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): 3.12E-005 Pa (2.34E-007 mm Hg) Log Koa (Koawin est ): 14.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0962 Octanol/air (Koa) model: 38.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.776 Mackay model : 0.885 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.4456 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.826 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7915 Log Koc: 3.898 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.402 (BCF = 252.5) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.67E+008 hours (2.779E+007 days) Half-Life from Model Lake : 7.276E+009 hours (3.032E+008 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 4.62e-005 0.875 1000 Water 8.46 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.73 1.3e+004 0 Persistence Time: 2.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight