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{2-Methyl-1-[2-(1-piperidinyl)ethyl]-1H-indol-3-yl}(1-naphthyl)methanone
CC1=C(C2=CC=CC=C2N1CCN3CCCCC3)C(=O)C4=CC=CC5=CC=CC=C54
InChI=1S/C27H28N2O/c1-20-26(27(30)23-14-9-11-21-10-3-4-12-22(21)23)24-13-5-6-15-25(24)29(20)19-18-28-16-7-2-8-17-28/h3-6,9-15H,2,7-8,16-19H2,1H3
QCPFOAJQEVJJES-UHFFFAOYSA-N
CSID:8583893, http://www.chemspider.com/Chemical-Structure.8583893.html (accessed 15:24, Jun 16, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.33 (Adapted Stein & Brown method) Melting Pt (deg C): 237.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.53E-012 (Modified Grain method) Subcooled liquid VP: 1.27E-009 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): 0.006643 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.075876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.98E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.129E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -10.691 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4150 Biowin2 (Non-Linear Model) : 0.0088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9707 (months ) Biowin4 (Primary Survey Model) : 2.8969 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1053 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6003 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): 1.69E-007 Pa (1.27E-009 mm Hg) Log Koa (Koawin est ): 17.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.7 Octanol/air (Koa) model: 4.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.0361 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.191 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.903E+006 Log Koc: 6.839 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 = 3.494 (BCF = 3119) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 4.98E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.341E+009 hours (9.755E+007 days) Half-Life from Model Lake : 2.554E+010 hours (1.064E+009 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.00112 0.873 1000 Water 1.6 1.44e+003 1000 Soil 43.3 2.88e+003 1000 Sediment 55.1 1.3e+004 0 Persistence Time: 5.64e+003 hr
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