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3-({Cyclopentyl[(1-cyclopentyl-1H-tetrazol-5-yl)methyl]amino}methyl)-5,7-dimethyl-2(1H)-quinolinone
Cc1cc(c2cc(c(=O)[nH]c2c1)CN(Cc3nnnn3C4CCCC4)C5CCCC5)C
InChI=1S/C24H32N6O/c1-16-11-17(2)21-13-18(24(31)25-22(21)12-16)14-29(19-7-3-4-8-19)15-23-26-27-28-30(23)20-9-5-6-10-20/h11-13,19-20H,3-10,14-15H2,1-2H3,(H,25,31)
PMXJKUINEPZHHJ-UHFFFAOYSA-N
CSID:991068, http://www.chemspider.com/Chemical-Structure.991068.html (accessed 04:49, Jun 1, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.51 (Adapted Stein & Brown method) Melting Pt (deg C): 261.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-013 (Modified Grain method) Subcooled liquid VP: 5.3E-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): 0.7952 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.394E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -14.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6616 Biowin2 (Non-Linear Model) : 0.2074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8111 (months ) Biowin4 (Primary Survey Model) : 3.0213 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2153 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6771 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): 7.07E-009 Pa (5.3E-011 mm Hg) Log Koa (Koawin est ): 18.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 425 Octanol/air (Koa) model: 2.94E+005 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 = 340.6419 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.608 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 9.623E+005 Log Koc: 5.983 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 = 2.418 (BCF = 261.6) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 2.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.243E+012 hours (2.185E+011 days) Half-Life from Model Lake : 5.72E+013 hours (2.383E+012 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 3.21e-005 0.548 1000 Water 8.44 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.86 1.3e+004 0 Persistence Time: 2.93e+003 hr
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