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4-Acetyl-1-methyl-7-(4-pyridinyl)-5,6,7,8-tetrahydro-3(2H)-isoquinolinone
Cc1c2c(c(c(=O)[nH]1)C(=O)C)CCC(C2)c3ccncc3
InChI=1S/C17H18N2O2/c1-10-15-9-13(12-5-7-18-8-6-12)3-4-14(15)16(11(2)20)17(21)19-10/h5-8,13H,3-4,9H2,1-2H3,(H,19,21)
NVTWQACIVZHUPA-UHFFFAOYSA-N
CSID:114693, http://www.chemspider.com/Chemical-Structure.114693.html (accessed 13:20, Apr 24, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.66 (Adapted Stein & Brown method) Melting Pt (deg C): 197.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-009 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 1823 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.176E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -13.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7302 Biowin2 (Non-Linear Model) : 0.5441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2095 (months ) Biowin4 (Primary Survey Model) : 3.5363 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1662 Biowin6 (MITI Non-Linear Model): 0.0534 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4649 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): 2.25E-005 Pa (1.69E-007 mm Hg) Log Koa (Koawin est ): 15.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.133 Octanol/air (Koa) model: 1.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.828 Mackay model : 0.914 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.4115 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 600.604858 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.748 Min Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6275 Log Koc: 3.798 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 = 1.311 (BCF = 20.47) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 1.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.472E+011 hours (2.697E+010 days) Half-Life from Model Lake : 7.061E+012 hours (2.942E+011 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 6.68e-008 0.0452 1000 Water 13.5 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.143 1.3e+004 0 Persistence Time: 2.45e+003 hr
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