- 2 of 2 defined stereocentres
6-[(1R)-1-{[(2R)-3-Hydroxy-2-methoxypropanoyl]oxy}ethyl]-1-phenazinecarboxylic acid
C[C@H](c1cccc2c1nc3cccc(c3n2)C(=O)O)OC(=O)[C@@H](CO)OC
InChI=1S/C19H18N2O6/c1-10(27-19(25)15(9-22)26-2)11-5-3-7-13-16(11)20-14-8-4-6-12(18(23)24)17(14)21-13/h3-8,10,15,22H,9H2,1-2H3,(H,23,24)/t10-,15-/m1/s1
OSEDIRANPWGFRX-MEBBXXQBSA-N
CSID:4589314, http://www.chemspider.com/Chemical-Structure.4589314.html (accessed 09:54, Apr 19, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.91 (Adapted Stein & Brown method) Melting Pt (deg C): 240.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-014 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 9.214 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.85E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.087E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -18.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7336 Biowin2 (Non-Linear Model) : 0.8743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7601 (weeks ) Biowin4 (Primary Survey Model) : 3.6698 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5327 Biowin6 (MITI Non-Linear Model): 0.2638 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3105 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.8E-010 Pa (2.85E-012 mm Hg) Log Koa (Koawin est ): 20.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E+003 Octanol/air (Koa) model: 5.68E+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 = 17.3217 E-12 cm3/molecule-sec Half-Life = 0.617 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.410 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.193E-001 L/mol-sec Kb Half-Life at pH 8: 67.248 days Kb Half-Life at pH 7: 1.841 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 7.85E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.435E+017 hours (5.981E+015 days) Half-Life from Model Lake : 1.566E+018 hours (6.524E+016 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 7.72e-008 14.8 1000 Water 24.3 360 1000 Soil 75.6 720 1000 Sediment 0.0753 3.24e+003 0 Persistence Time: 695 hr
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