7-{[(2-Furylmethyl){[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one
COCCn1c(nnn1)CN(Cc2ccco2)Cc3cc4cc5c(cc4[nH]c3=O)OCO5
InChI=1S/C21H22N6O5/c1-29-6-4-27-20(23-24-25-27)12-26(11-16-3-2-5-30-16)10-15-7-14-8-18-19(32-13-31-18)9-17(14)22-21(15)28/h2-3,5,7-9H,4,6,10-13H2,1H3,(H,22,28)
VZTZUOGCZZSOTK-UHFFFAOYSA-N
CSID:2464132, http://www.chemspider.com/Chemical-Structure.2464132.html (accessed 00:15, Mar 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.95 (Adapted Stein & Brown method) Melting Pt (deg C): 271.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-014 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 51.54 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1995.3 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 : 1.46E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.123E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -20.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4602 Biowin2 (Non-Linear Model) : 0.1569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7963 (months ) Biowin4 (Primary Survey Model) : 3.2771 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0542 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3948 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): 1.93E-009 Pa (1.45E-011 mm Hg) Log Koa (Koawin est ): 20.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+003 Octanol/air (Koa) model: 7.48E+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 = 335.7678 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.936 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 Reaction With Nitrate Radicals May Be Important! 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 : 2.852E+004 Log Koc: 4.455 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 = 0.500 (BCF = 3.162) log Kow used: 0.26 (estimated) Volatilization from Water: Henry LC: 1.46E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.397E+018 hours (3.499E+017 days) Half-Life from Model Lake : 9.16E+019 hours (3.817E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.95e-010 0.554 1000 Water 48.2 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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