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1-Hydroxy-2-methoxy-6-methyl-7-oxo-7H-benzo[de][1,3]benzodioxolo[5,6-g]quinolin-6-ium
C[n+]1ccc2cc(c(c-3c2c1C(=O)c4c3cc5c(c4)OCO5)O)OC
InChI=1S/C19H13NO5/c1-20-4-3-9-5-14(23-2)19(22)16-10-6-12-13(25-8-24-12)7-11(10)18(21)17(20)15(9)16/h3-7H,8H2,1-2H3/p+1
QOWCORXRCGDPJH-UHFFFAOYSA-O
CSID:2341896, http://www.chemspider.com/Chemical-Structure.2341896.html (accessed 22:46, Jun 15, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.03 (Adapted Stein & Brown method) Melting Pt (deg C): 223.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-012 (Modified Grain method) Subcooled liquid VP: 7.76E-010 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): 0.4402 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.791E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -15.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1058 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3155 (weeks-months) Biowin4 (Primary Survey Model) : 3.6113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5409 Biowin6 (MITI Non-Linear Model): 0.2655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3027 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): 1.03E-007 Pa (7.76E-010 mm Hg) Log Koa (Koawin est ): 18.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29 Octanol/air (Koa) model: 2.03E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.9410 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.352 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.322E+004 Log Koc: 4.521 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 = 1.274 (BCF = 18.78) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 1.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.134E+013 hours (3.389E+012 days) Half-Life from Model Lake : 8.874E+014 hours (3.697E+013 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 1.64e-007 2.7 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.18 8.1e+003 0 Persistence Time: 1.85e+003 hr
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