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(2-Amino-3-quinolinyl)(1-pyrrolidinyl)methanone
c1ccc2c(c1)cc(c(n2)N)C(=O)N3CCCC3
InChI=1S/C14H15N3O/c15-13-11(14(18)17-7-3-4-8-17)9-10-5-1-2-6-12(10)16-13/h1-2,5-6,9H,3-4,7-8H2,(H2,15,16)
JEEJYJCZHYJMGA-UHFFFAOYSA-N
CSID:4095239, http://www.chemspider.com/Chemical-Structure.4095239.html (accessed 21:37, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.55 (Adapted Stein & Brown method) Melting Pt (deg C): 177.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-008 (Modified Grain method) Subcooled liquid VP: 1.97E-006 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): 431.6 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.825E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -13.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6091 Biowin2 (Non-Linear Model) : 0.5906 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4768 (weeks-months) Biowin4 (Primary Survey Model) : 3.5967 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0832 Biowin6 (MITI Non-Linear Model): 0.0379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9668 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): 0.000263 Pa (1.97E-006 mm Hg) Log Koa (Koawin est ): 15.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0114 Octanol/air (Koa) model: 1.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.292 Mackay model : 0.477 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2223 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.407 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6756 Log Koc: 3.830 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 = 0.911 (BCF = 8.148) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 3.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.425E+012 hours (1.011E+011 days) Half-Life from Model Lake : 2.646E+013 hours (1.102E+012 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 5.38e-009 2.82 1000 Water 21.5 900 1000 Soil 78.4 1.8e+003 1000 Sediment 0.0925 8.1e+003 0 Persistence Time: 1.47e+003 hr
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