Try beta.chemspider
1-[3-(4-Fluorophenyl)-3-oxopropyl]-7-methoxy-4-methyl-1H-indole-2,3-dione
Fc1ccc(cc1)C(=O)CCN3c2c(OC)ccc(c2C(=O)C3=O)C
InChI=1S/C19H16FNO4/c1-11-3-8-15(25-2)17-16(11)18(23)19(24)21(17)10-9-14(22)12-4-6-13(20)7-5-12/h3-8H,9-10H2,1-2H3
OBMHUMYTDDXABA-UHFFFAOYSA-N
CSID:6375733, http://www.chemspider.com/Chemical-Structure.6375733.html (accessed 11:19, Apr 26, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.52 (Adapted Stein & Brown method) Melting Pt (deg C): 209.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-010 (Modified Grain method) Subcooled liquid VP: 4E-008 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): 57.58 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.432E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -12.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1786 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8283 (months ) Biowin4 (Primary Survey Model) : 3.5605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3436 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9176 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): 5.33E-006 Pa (4E-008 mm Hg) Log Koa (Koawin est ): 15.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.563 Octanol/air (Koa) model: 271 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.5483 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.881 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.88 Log Koc: 1.777 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 = 0.339 (BCF = 2.182) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 6.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.773E+011 hours (7.389E+009 days) Half-Life from Model Lake : 1.934E+012 hours (8.06E+010 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 1.13e-006 5.76 1000 Water 15.4 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.118 1.3e+004 0 Persistence Time: 2.32e+003 hr
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