Diethyl 2,2'-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)diacetate
CCOC(=O)CN1C(=O)c2ccc3c4c2c(ccc4C(=O)N(C3=O)CC(=O)OCC)C1=O
InChI=1S/C22H18N2O8/c1-3-31-15(25)9-23-19(27)11-5-7-13-18-14(8-6-12(17(11)18)20(23)28)22(30)24(21(13)29)10-16(26)32-4-2/h5-8H,3-4,9-10H2,1-2H3
WNKQGFNIIHNGQM-UHFFFAOYSA-N
CSID:559058, http://www.chemspider.com/Chemical-Structure.559058.html (accessed 03:04, Apr 18, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 733.31 (Adapted Stein & Brown method) Melting Pt (deg C): 321.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.61E-018 (Modified Grain method) Subcooled liquid VP: 2.12E-014 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): 10.58 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.240E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -18.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8872 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5108 (weeks-months) Biowin4 (Primary Survey Model) : 3.6732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3267 Biowin6 (MITI Non-Linear Model): 0.0474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7429 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): 2.83E-012 Pa (2.12E-014 mm Hg) Log Koa (Koawin est ): 19.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+006 Octanol/air (Koa) model: 5.24E+006 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 = 38.8866 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.301 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 : 3085 Log Koc: 3.489 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.148E+000 L/mol-sec Kb Half-Life at pH 8: 6.986 days Kb Half-Life at pH 7: 69.864 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.303 (BCF = 2.007) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 2.29E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.353E+016 hours (2.231E+015 days) Half-Life from Model Lake : 5.84E+017 hours (2.433E+016 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 3.04e-005 6.6 1000 Water 36.5 900 1000 Soil 63.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.12e+003 hr
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