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4-(1,3-Benzodioxol-5-yl)-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)c3ccc4c(c3)OCO4)C#N
InChI=1S/C20H20N2O3/c1-11-13(9-21)18(12-4-5-16-17(6-12)25-10-24-16)19-14(22-11)7-20(2,3)8-15(19)23/h4-6,18,22H,7-8,10H2,1-3H3
YRVJWAPWCXECOV-UHFFFAOYSA-N
CSID:2096573, http://www.chemspider.com/Chemical-Structure.2096573.html (accessed 13:10, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.09 (Adapted Stein & Brown method) Melting Pt (deg C): 207.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-010 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 1276 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8392.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.946E-013 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) : 0.1764 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1459 (months ) Biowin4 (Primary Survey Model) : 3.1453 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0960 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0071 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): 6.51E-006 Pa (4.88E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.461 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.974 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 411.1566 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.730 Min Ozone Reaction: OVERALL Ozone Rate Constant = 17.403437 E-17 cm3/molecule-sec Half-Life = 0.066 Days (at 7E11 mol/cm3) Half-Life = 1.580 Hrs Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.17 Log Koc: 1.983 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 = 0.663 (BCF = 4.597) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.95E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.518E+009 hours (2.299E+008 days) Half-Life from Model Lake : 6.02E+010 hours (2.508E+009 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 4.06e-005 0.447 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.68e+003 hr
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