Try beta.chemspider
Allyl 4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOc1ccc(cc1OC)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)OCC=C)C
InChI=1S/C25H31NO5/c1-7-11-31-24(28)21-15(3)26-17-13-25(4,5)14-18(27)23(17)22(21)16-9-10-19(30-8-2)20(12-16)29-6/h7,9-10,12,22,26H,1,8,11,13-14H2,2-6H3
SDPHSQLEJSFFSP-UHFFFAOYSA-N
CSID:2360486, http://www.chemspider.com/Chemical-Structure.2360486.html (accessed 05:25, Apr 30, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.56 (Adapted Stein & Brown method) Melting Pt (deg C): 222.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-011 (Modified Grain method) Subcooled liquid VP: 8.25E-009 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): 2.586 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52312 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.388E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0144 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9978 (months ) Biowin4 (Primary Survey Model) : 3.4161 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5728 Biowin6 (MITI Non-Linear Model): 0.1705 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3590 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): 1.1E-006 Pa (8.25E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.8490 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 15.987499 E-17 cm3/molecule-sec Half-Life = 0.072 Days (at 7E11 mol/cm3) Half-Life = 1.720 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.28E+004 Log Koc: 4.358 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec Kb Half-Life at pH 8: 3.917 years Kb Half-Life at pH 7: 39.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.837 (BCF = 686.5) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 1.39E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.702E+007 hours (3.626E+006 days) Half-Life from Model Lake : 9.493E+008 hours (3.956E+007 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.00606 0.679 1000 Water 8.86 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 10.8 1.3e+004 0 Persistence Time: 2.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight