2,7-Bis(2-hydroperoxy-2-methoxyethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
COC(CN1C(=O)c2ccc3c4c2c(ccc4C(=O)N(C3=O)CC(OC)OO)C1=O)OO
InChI=1S/C20H18N2O10/c1-29-13(31-27)7-21-17(23)9-3-5-11-16-12(6-4-10(15(9)16)18(21)24)20(26)22(19(11)25)8-14(30-2)32-28/h3-6,13-14,27-28H,7-8H2,1-2H3
UFXGQUPBYNXNEW-UHFFFAOYSA-N
CSID:2300149, http://www.chemspider.com/Chemical-Structure.2300149.html (accessed 07:36, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 780.77 (Adapted Stein & Brown method) Melting Pt (deg C): 343.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-019 (Modified Grain method) Subcooled liquid VP: 1.1E-015 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): 287.2 log Kow used: -1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.413 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.235E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.97 (KowWin est) Log Kaw used: -27.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1597 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1954 (months ) Biowin4 (Primary Survey Model) : 3.1842 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5817 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4990 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): 1.47E-013 Pa (1.1E-015 mm Hg) Log Koa (Koawin est ): 25.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+007 Octanol/air (Koa) model: 5.41E+012 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 = 81.3802 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.577 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 : 4158 Log Koc: 3.619 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 = 0.500 (BCF = 3.162) log Kow used: -1.97 (estimated) Volatilization from Water: Henry LC: 1.19E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.039E+026 hours (4.331E+024 days) Half-Life from Model Lake : 1.134E+027 hours (4.725E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.43e-013 3.15 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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