Try beta.chemspider
8-Methyl-7-[1-(4-methylphenyl)-1H-tetrazol-5-yl][1,3]dioxolo[4,5-g]quinoline
Cc1ccc(cc1)n2c(nnn2)c3cnc4cc5c(cc4c3C)OCO5
InChI=1S/C19H15N5O2/c1-11-3-5-13(6-4-11)24-19(21-22-23-24)15-9-20-16-8-18-17(25-10-26-18)7-14(16)12(15)2/h3-9H,10H2,1-2H3
PCGVSPMFYYNMAX-UHFFFAOYSA-N
CSID:718889, http://www.chemspider.com/Chemical-Structure.718889.html (accessed 18:37, Apr 23, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.88 (Adapted Stein & Brown method) Melting Pt (deg C): 226.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-011 (Modified Grain method) Subcooled liquid VP: 5.07E-009 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): 11.03 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.292 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.454E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -14.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9563 Biowin2 (Non-Linear Model) : 0.9771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1700 (months ) Biowin4 (Primary Survey Model) : 3.3666 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2353 Biowin6 (MITI Non-Linear Model): 0.0428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3395 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): 6.76E-007 Pa (5.07E-009 mm Hg) Log Koa (Koawin est ): 18.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.44 Octanol/air (Koa) model: 3.45E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.7859 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.236E+006 Log Koc: 6.092 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 = 1.804 (BCF = 63.72) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 3.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.521E+013 hours (1.467E+012 days) Half-Life from Model Lake : 3.841E+014 hours (1.601E+013 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 4e-008 1.24 1000 Water 9.77 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.449 1.3e+004 0 Persistence Time: 2.77e+003 hr
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