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3-(3-Benzyl-1,2,4-oxadiazol-5-yl)-1-[2-(1-pyrrolidinyl)ethyl]-1H-indole
C1CCN(C1)CCN2C=C(C3=CC=CC=C32)C4=NC(=NO4)CC5=CC=CC=C5
InChI=1S/C23H24N4O/c1-2-8-18(9-3-1)16-22-24-23(28-25-22)20-17-27(15-14-26-12-6-7-13-26)21-11-5-4-10-19(20)21/h1-5,8-11,17H,6-7,12-16H2
RUVOQWMACBDQDK-UHFFFAOYSA-N
CSID:8018162, http://www.chemspider.com/Chemical-Structure.8018162.html (accessed 04:23, Apr 26, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.46 (Adapted Stein & Brown method) Melting Pt (deg C): 223.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-011 (Modified Grain method) Subcooled liquid VP: 6.97E-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): 2.91 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.775E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -10.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5477 Biowin2 (Non-Linear Model) : 0.1065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0684 (months ) Biowin4 (Primary Survey Model) : 2.9587 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2766 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5248 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): 9.29E-007 Pa (6.97E-009 mm Hg) Log Koa (Koawin est ): 15.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.23 Octanol/air (Koa) model: 1.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.0962 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.408 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.552E+006 Log Koc: 6.658 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 = 3.086 (BCF = 1220) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 2.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.923E+009 hours (1.635E+008 days) Half-Life from Model Lake : 4.28E+010 hours (1.783E+009 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.000215 0.847 1000 Water 6.49 1.44e+003 1000 Soil 76.9 2.88e+003 1000 Sediment 16.6 1.3e+004 0 Persistence Time: 3.39e+003 hr
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