Try beta.chemspider
Propyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)N(CC)CC)C(=O)CC(C2)(C)C)C
InChI=1S/C26H36N2O3/c1-7-14-31-25(30)22-17(4)27-20-15-26(5,6)16-21(29)24(20)23(22)18-10-12-19(13-11-18)28(8-2)9-3/h10-13,23,27H,7-9,14-16H2,1-6H3
YSUBIOIMOXDQEK-UHFFFAOYSA-N
CSID:2382117, http://www.chemspider.com/Chemical-Structure.2382117.html (accessed 17:49, May 16, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.21 (Adapted Stein & Brown method) Melting Pt (deg C): 222.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.58E-011 (Modified Grain method) Subcooled liquid VP: 8.43E-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): 0.2678 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7736 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]: 1.373E-010 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) : 0.5457 Biowin2 (Non-Linear Model) : 0.1607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8613 (months ) Biowin4 (Primary Survey Model) : 2.9752 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1892 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6923 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): 1.12E-006 Pa (8.43E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67 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 = 347.1421 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.184 Min 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): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.156E+004 Log Koc: 4.619 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.730 (BCF = 5369) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 1.37E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.789E+006 hours (3.662E+005 days) Half-Life from Model Lake : 9.588E+007 hours (3.995E+006 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 0.00654 0.529 1000 Water 3.92 1.44e+003 1000 Soil 43.3 2.88e+003 1000 Sediment 52.7 1.3e+004 0 Persistence Time: 3.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight