N-(1-Isopropyl-4-piperidinyl)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cccc(c4)OC
InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)
GIPCBGDQVGKMPO-UHFFFAOYSA-N
CSID:5022666, http://www.chemspider.com/Chemical-Structure.5022666.html (accessed 09:01, Mar 28, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.90 (Adapted Stein & Brown method) Melting Pt (deg C): 249.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-013 (Modified Grain method) Subcooled liquid VP: 2.46E-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): 0.0426 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.105E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -14.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6913 Biowin2 (Non-Linear Model) : 0.4917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9358 (months ) Biowin4 (Primary Survey Model) : 3.2572 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1971 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3400 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): 3.28E-008 Pa (2.46E-010 mm Hg) Log Koa (Koawin est ): 20.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 91.5 Octanol/air (Koa) model: 3.66E+007 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 = 321.6872 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.940 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 : 1.042E+006 Log Koc: 6.018 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 = 3.648 (BCF = 4446) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 7.34E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.606E+013 hours (6.693E+011 days) Half-Life from Model Lake : 1.752E+014 hours (7.301E+012 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 1.33e-006 0.798 1000 Water 3.46 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 39.2 1.3e+004 0 Persistence Time: 4.58e+003 hr
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