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5-Acetoxy-2-hydroxy-4-methyl[1,3]oxazolo[3,2-a]quinolin-10-ium
Cc1c(c2ccccc2[n+]3c1oc(c3)O)OC(=O)C
InChI=1S/C14H11NO4/c1-8-13(18-9(2)16)10-5-3-4-6-11(10)15-7-12(17)19-14(8)15/h3-7H,1-2H3/p+1
UMOKTLIVEVPRRA-UHFFFAOYSA-O
CSID:3210250, http://www.chemspider.com/Chemical-Structure.3210250.html (accessed 10:28, Jul 3, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.28 (Adapted Stein & Brown method) Melting Pt (deg C): 162.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.28E-008 (Modified Grain method) Subcooled liquid VP: 1.62E-006 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): 3.835 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 501.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.565E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -12.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9693 Biowin2 (Non-Linear Model) : 0.9927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7502 (weeks ) Biowin4 (Primary Survey Model) : 3.6753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4348 Biowin6 (MITI Non-Linear Model): 0.2558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1602 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): 0.000216 Pa (1.62E-006 mm Hg) Log Koa (Koawin est ): 15.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0139 Octanol/air (Koa) model: 1.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.334 Mackay model : 0.526 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3640 E-12 cm3/molecule-sec Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.966 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.381E+004 Log Koc: 4.140 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.143 days Kb Half-Life at pH 7: 61.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.675 (BCF = 47.32) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 5.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.648E+011 hours (6.866E+009 days) Half-Life from Model Lake : 1.798E+012 hours (7.49E+010 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 1.63e-007 7.93 1000 Water 16.7 360 1000 Soil 83 720 1000 Sediment 0.325 3.24e+003 0 Persistence Time: 776 hr
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