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N-(1-Benzyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)-2-(1-piperidinyl)acetamide
c1ccc(cc1)CN2CCc3c2nc4ccccc4c3NC(=O)CN5CCCCC5
InChI=1S/C25H28N4O/c30-23(18-28-14-7-2-8-15-28)27-24-20-11-5-6-12-22(20)26-25-21(24)13-16-29(25)17-19-9-3-1-4-10-19/h1,3-6,9-12H,2,7-8,13-18H2,(H,26,27,30)
QGIGMGCKKMNIBJ-UHFFFAOYSA-N
CSID:1453965, http://www.chemspider.com/Chemical-Structure.1453965.html (accessed 03:16, May 10, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.24 (Adapted Stein & Brown method) Melting Pt (deg C): 259.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-013 (Modified Grain method) Subcooled liquid VP: 7.27E-011 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): 0.2083 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.867 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.035E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -15.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5393 Biowin2 (Non-Linear Model) : 0.1133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6974 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8357 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3921 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3454 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): 9.69E-009 Pa (7.27E-011 mm Hg) Log Koa (Koawin est ): 20.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 309 Octanol/air (Koa) model: 9.06E+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 = 319.2261 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.124 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 : 1.116E+007 Log Koc: 7.048 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 = 3.055 (BCF = 1134) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 5.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.33E+014 hours (9.706E+012 days) Half-Life from Model Lake : 2.541E+015 hours (1.059E+014 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 1.62e-007 0.804 1000 Water 3.09 4.32e+003 1000 Soil 85.4 8.64e+003 1000 Sediment 11.5 3.89e+004 0 Persistence Time: 9.19e+003 hr
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