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3-{[(4-Methoxybenzyl){1-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]propyl}amino]methyl}-5,8-dimethyl-2(1H)-quinolinone
CCC(c1nnnn1CCOC)N(Cc2ccc(cc2)OC)Cc3cc4c(ccc(c4[nH]c3=O)C)C
InChI=1S/C27H34N6O3/c1-6-24(26-29-30-31-33(26)13-14-35-4)32(16-20-9-11-22(36-5)12-10-20)17-21-15-23-18(2)7-8-19(3)25(23)28-27(21)34/h7-12,15,24H,6,13-14,16-17H2,1-5H3,(H,28,34)
YXZSPRRMPJPCQK-UHFFFAOYSA-N
CSID:2451253, http://www.chemspider.com/Chemical-Structure.2451253.html (accessed 06:29, May 16, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.76 (Adapted Stein & Brown method) Melting Pt (deg C): 289.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-015 (Modified Grain method) Subcooled liquid VP: 1.55E-012 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): 2.666 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.827 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 : 1.60E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.383E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -18.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4128 Biowin2 (Non-Linear Model) : 0.0288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5895 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9877 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2371 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3845 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): 2.07E-010 Pa (1.55E-012 mm Hg) Log Koa (Koawin est ): 21.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+004 Octanol/air (Koa) model: 3.05E+008 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 = 304.2844 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.309 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 : 1.072E+006 Log Koc: 6.030 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 = 1.544 (BCF = 35.03) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.6E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.105E+016 hours (3.377E+015 days) Half-Life from Model Lake : 8.842E+017 hours (3.684E+016 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 4.27e-008 0.595 1000 Water 7.49 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 0.168 3.89e+004 0 Persistence Time: 6.21e+003 hr
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