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2,3-Dihydro-1H-indol-1-yl[2-(4-propoxyphenyl)-4-quinolinyl]methanone
CCCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)N4CCc5c4cccc5
InChI=1S/C27H24N2O2/c1-2-17-31-21-13-11-19(12-14-21)25-18-23(22-8-4-5-9-24(22)28-25)27(30)29-16-15-20-7-3-6-10-26(20)29/h3-14,18H,2,15-17H2,1H3
WHAFMGIGAXQFHU-UHFFFAOYSA-N
CSID:1381737, http://www.chemspider.com/Chemical-Structure.1381737.html (accessed 00:17, Jul 6, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.88 (Adapted Stein & Brown method) Melting Pt (deg C): 253.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-013 (Modified Grain method) Subcooled liquid VP: 1.62E-010 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): 0.023 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.239E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -12.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9498 Biowin2 (Non-Linear Model) : 0.9385 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1093 (months ) Biowin4 (Primary Survey Model) : 3.4724 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0112 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0638 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): 2.16E-008 Pa (1.62E-010 mm Hg) Log Koa (Koawin est ): 18.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 139 Octanol/air (Koa) model: 4.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6940 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.436 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.621E+005 Log Koc: 5.983 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 = 3.873 (BCF = 7458) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.467E+010 hours (3.944E+009 days) Half-Life from Model Lake : 1.033E+012 hours (4.303E+010 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.000311 4.87 1000 Water 2.55 1.44e+003 1000 Soil 51.3 2.88e+003 1000 Sediment 46.2 1.3e+004 0 Persistence Time: 5.11e+003 hr
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