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3-({[1-(1-Cyclohexyl-1H-tetrazol-5-yl)cyclopentyl](3-hydroxypropyl)amino}methyl)-6,8-dimethyl-2(1H)-quinolinone
Cc1cc(c2c(c1)cc(c(=O)[nH]2)CN(CCCO)C3(CCCC3)c4nnnn4C5CCCCC5)C
InChI=1S/C27H38N6O2/c1-19-15-20(2)24-21(16-19)17-22(25(35)28-24)18-32(13-8-14-34)27(11-6-7-12-27)26-29-30-31-33(26)23-9-4-3-5-10-23/h15-17,23,34H,3-14,18H2,1-2H3,(H,28,35)
VPZINSCFQRJJHR-UHFFFAOYSA-N
CSID:2455849, http://www.chemspider.com/Chemical-Structure.2455849.html (accessed 08:48, Jun 5, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.71 (Adapted Stein & Brown method) Melting Pt (deg C): 296.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-019 (Modified Grain method) Subcooled liquid VP: 4.57E-016 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): 0.362 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 109.57 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 : 1.96E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.585E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -18.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6087 Biowin2 (Non-Linear Model) : 0.0589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6306 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9136 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0519 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9528 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): 6.09E-014 Pa (4.57E-016 mm Hg) Log Koa (Koawin est ): 22.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+007 Octanol/air (Koa) model: 3.21E+009 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 = 155.9373 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.823 Hrs 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 : 3.105E+005 Log Koc: 5.492 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 = 1.745 (BCF = 55.61) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.96E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.535E+016 hours (2.723E+015 days) Half-Life from Model Lake : 7.129E+017 hours (2.971E+016 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.000139 0.906 1000 Water 4.07 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.84 3.89e+004 0 Persistence Time: 8.04e+003 hr
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