6-{1-[(2-Hydroxy-6-methylbenzoyl)oxy]ethyl}-1-phenazinecarboxylic acid
Cc1cccc(c1C(=O)OC(C)c2cccc3c2nc4cccc(c4n3)C(=O)O)O
InChI=1S/C23H18N2O5/c1-12-6-3-11-18(26)19(12)23(29)30-13(2)14-7-4-9-16-20(14)24-17-10-5-8-15(22(27)28)21(17)25-16/h3-11,13,26H,1-2H3,(H,27,28)
AXHGAUSFRHOIGV-UHFFFAOYSA-N
CSID:118306, http://www.chemspider.com/Chemical-Structure.118306.html (accessed 22:15, Mar 28, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.18 (Adapted Stein & Brown method) Melting Pt (deg C): 262.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.8E-015 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 0.0191 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0015654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Salicylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.717E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -14.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0775 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5195 (weeks-months) Biowin4 (Primary Survey Model) : 3.4750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4060 Biowin6 (MITI Non-Linear Model): 0.1149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0771 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): 5.16E-010 Pa (3.87E-012 mm Hg) Log Koa (Koawin est ): 20.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81E+003 Octanol/air (Koa) model: 3.1E+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 = 87.4071 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.468 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.719E+004 Log Koc: 4.235 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.765E-002 L/mol-sec Kb Half-Life at pH 8: 213.050 days Kb Half-Life at pH 7: 5.833 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 5.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.101E+013 hours (8.754E+011 days) Half-Life from Model Lake : 2.292E+014 hours (9.55E+012 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.000117 2.94 1000 Water 5.67 900 1000 Soil 60.8 1.8e+003 1000 Sediment 33.6 8.1e+003 0 Persistence Time: 2.7e+003 hr
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