2,2,6-Trimethyl-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-1-one
Cc1c2c(c3ccccc3[nH]2)c4c(n1)CCC(C4=O)(C)C
InChI=1S/C18H18N2O/c1-10-16-14(11-6-4-5-7-12(11)20-16)15-13(19-10)8-9-18(2,3)17(15)21/h4-7,20H,8-9H2,1-3H3
LPEPDWACHDVAIC-UHFFFAOYSA-N
CSID:4590643, http://www.chemspider.com/Chemical-Structure.4590643.html (accessed 13:03, Apr 18, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.55 (Adapted Stein & Brown method) Melting Pt (deg C): 182.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-008 (Modified Grain method) Subcooled liquid VP: 1.19E-006 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): 0.3793 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.646E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -10.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1589 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8506 (months ) Biowin4 (Primary Survey Model) : 3.0063 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0826 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6812 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): 0.000159 Pa (1.19E-006 mm Hg) Log Koa (Koawin est ): 14.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0189 Octanol/air (Koa) model: 73.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.406 Mackay model : 0.602 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0310 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8119 Log Koc: 3.910 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 = 1.638 (BCF = 43.49) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 1.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.88E+008 hours (3.7E+007 days) Half-Life from Model Lake : 9.688E+009 hours (4.036E+008 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 9.74e-006 2.07 1000 Water 8.32 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.42 1.3e+004 0 Persistence Time: 2.96e+003 hr
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