1-(2-Phenoxyethyl)-1H-indole-2,3-dione
c1ccc(cc1)OCCN2c3ccccc3C(=O)C2=O
InChI=1S/C16H13NO3/c18-15-13-8-4-5-9-14(13)17(16(15)19)10-11-20-12-6-2-1-3-7-12/h1-9H,10-11H2
QFNITOWNTPEKBC-UHFFFAOYSA-N
CSID:1351445, http://www.chemspider.com/Chemical-Structure.1351445.html (accessed 05:45, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.72 (Adapted Stein & Brown method) Melting Pt (deg C): 180.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-008 (Modified Grain method) Subcooled liquid VP: 9.35E-007 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): 362.2 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90.036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.165E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -9.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0904 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5182 (weeks-months) Biowin4 (Primary Survey Model) : 3.7495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4116 Biowin6 (MITI Non-Linear Model): 0.2608 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1425 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): 0.000125 Pa (9.35E-007 mm Hg) Log Koa (Koawin est ): 11.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0241 Octanol/air (Koa) model: 0.236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.465 Mackay model : 0.658 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.2335 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.411 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 74.9 Log Koc: 1.874 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 = 0.849 (BCF = 7.066) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 2.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.682E+008 hours (1.534E+007 days) Half-Life from Model Lake : 4.016E+009 hours (1.673E+008 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 5.37e-005 4.82 1000 Water 22.9 900 1000 Soil 77.1 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 1.43e+003 hr
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