Try beta.chemspider
5,7-Dichloro-3-hydroxy-3-[2-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one
Cc1cc(c(c(=O)o1)C(=O)CC2(c3cc(cc(c3NC2=O)Cl)Cl)O)O
InChI=1S/C16H11Cl2NO6/c1-6-2-10(20)12(14(22)25-6)11(21)5-16(24)8-3-7(17)4-9(18)13(8)19-15(16)23/h2-4,20,24H,5H2,1H3,(H,19,23)
ORAMVSKOWWUEET-UHFFFAOYSA-N
CSID:20006266, http://www.chemspider.com/Chemical-Structure.20006266.html (accessed 02:46, Jul 4, 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) = 0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.39 (Adapted Stein & Brown method) Melting Pt (deg C): 271.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-018 (Modified Grain method) Subcooled liquid VP: 4.85E-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): 2273 log Kow used: 0.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 681.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.086E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.27 (KowWin est) Log Kaw used: -14.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5658 Biowin2 (Non-Linear Model) : 0.3175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9484 (months ) Biowin4 (Primary Survey Model) : 3.3510 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4709 Biowin6 (MITI Non-Linear Model): 0.0620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2758 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): 6.47E-013 Pa (4.85E-015 mm Hg) Log Koa (Koawin est ): 14.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.64E+006 Octanol/air (Koa) model: 54 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 = 94.0350 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.365 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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]: 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: 0.27 (estimated) Volatilization from Water: Henry LC: 2.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.544E+012 hours (2.31E+011 days) Half-Life from Model Lake : 6.048E+013 hours (2.52E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0918 1.79 1000 Water 53.5 1.44e+003 1000 Soil 46.3 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 789 hr
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