Try beta.chemspider
{6-Amino-1-[(1-methyl-2-piperidinyl)methyl]-1H-indol-3-yl}(1-naphthyl)methanone
O=C(c2c1ccccc1ccc2)c3c5ccc(N)cc5n(c3)CC4N(C)CCCC4
InChI=1S/C26H27N3O/c1-28-14-5-4-9-20(28)16-29-17-24(22-13-12-19(27)15-25(22)29)26(30)23-11-6-8-18-7-2-3-10-21(18)23/h2-3,6-8,10-13,15,17,20H,4-5,9,14,16,27H2,1H3
KSCKEDLNOAHBJG-UHFFFAOYSA-N
CSID:9720521, http://www.chemspider.com/Chemical-Structure.9720521.html (accessed 10:38, May 17, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.94 (Adapted Stein & Brown method) Melting Pt (deg C): 249.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.79E-013 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 0.1348 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.411E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -14.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1261 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9085 (months ) Biowin4 (Primary Survey Model) : 2.8556 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3637 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4524 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): 3.27E-008 Pa (2.45E-010 mm Hg) Log Koa (Koawin est ): 19.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 91.8 Octanol/air (Koa) model: 3.75E+006 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 = 310.6325 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.792 Min 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 : 5.938E+006 Log Koc: 6.774 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 = 2.310 (BCF = 204.1) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.296E+012 hours (3.04E+011 days) Half-Life from Model Lake : 7.959E+013 hours (3.316E+012 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 3.8e-006 0.826 1000 Water 6.16 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 3.5e+003 hr
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