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1-[2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-1H-indole-3-carbonitrile
c1ccc2c(c1)CCN(C2)C(=O)Cn3cc(c4c3cccc4)C#N
InChI=1S/C20H17N3O/c21-11-17-13-23(19-8-4-3-7-18(17)19)14-20(24)22-10-9-15-5-1-2-6-16(15)12-22/h1-8,13H,9-10,12,14H2
JSBZKIYRGTWTCQ-UHFFFAOYSA-N
CSID:647551, http://www.chemspider.com/Chemical-Structure.647551.html (accessed 12:32, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.11 (Adapted Stein & Brown method) Melting Pt (deg C): 211.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-010 (Modified Grain method) Subcooled liquid VP: 3.06E-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): 4.617 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.858E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -12.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1692 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2908 (weeks-months) Biowin4 (Primary Survey Model) : 3.4644 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0039 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8138 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): 4.08E-006 Pa (3.06E-008 mm Hg) Log Koa (Koawin est ): 16.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.735 Octanol/air (Koa) model: 4.45E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.4837 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.195 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.241E+005 Log Koc: 5.094 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 = 2.068 (BCF = 116.8) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 5.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.98E+011 hours (8.252E+009 days) Half-Life from Model Lake : 2.161E+012 hours (9.002E+010 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 1.6e-006 4.39 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 1.85e+003 hr
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