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4-(3-Methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3cccc(c3)OC)C#N
InChI=1S/C20H22N2O2/c1-12-15(11-21)18(13-6-5-7-14(8-13)24-4)19-16(22-12)9-20(2,3)10-17(19)23/h5-8,18,22H,9-10H2,1-4H3
JUEIAJWYHNTPIA-UHFFFAOYSA-N
CSID:2096589, http://www.chemspider.com/Chemical-Structure.2096589.html (accessed 08:55, Jun 5, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.75 (Adapted Stein & Brown method) Melting Pt (deg C): 199.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-009 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 97.76 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 118.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles 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]: 8.852E-012 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) : 1.0644 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0612 (months ) Biowin4 (Primary Survey Model) : 3.1936 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3027 Biowin6 (MITI Non-Linear Model): 0.0482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5561 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): 1.88E-005 Pa (1.41E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.16 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.852 Mackay model : 0.927 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.2282 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.763437 E-17 cm3/molecule-sec Half-Life = 0.148 Days (at 7E11 mol/cm3) Half-Life = 3.543 Hrs Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6330 Log Koc: 3.801 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 = 1.744 (BCF = 55.4) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 8.85E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.188E+008 hours (4.948E+006 days) Half-Life from Model Lake : 1.296E+009 hours (5.398E+007 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.000404 0.981 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.381 1.3e+004 0 Persistence Time: 2.72e+003 hr
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