Try beta.chemspider
5-Bromo-3-hydroxy-3-[5-(2-methyl-2-propanyl)-2-oxocyclohexyl]-1,3-dihydro-2H-indol-2-one
CC(C)(C)C1CCC(=O)C(C1)C2(c3cc(ccc3NC2=O)Br)O
InChI=1S/C18H22BrNO3/c1-17(2,3)10-4-7-15(21)13(8-10)18(23)12-9-11(19)5-6-14(12)20-16(18)22/h5-6,9-10,13,23H,4,7-8H2,1-3H3,(H,20,22)
FHGLCWPLBZKNII-UHFFFAOYSA-N
CSID:2210256, http://www.chemspider.com/Chemical-Structure.2210256.html (accessed 17:29, Apr 25, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.20 (Adapted Stein & Brown method) Melting Pt (deg C): 220.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-013 (Modified Grain method) Subcooled liquid VP: 5.96E-011 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): 84.52 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4027 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.901E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -10.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3695 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8868 (months ) Biowin4 (Primary Survey Model) : 3.2108 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1610 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1735 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): 7.95E-009 Pa (5.96E-011 mm Hg) Log Koa (Koawin est ): 12.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 378 Octanol/air (Koa) model: 0.352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.9305 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.168 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.288400 E-17 cm3/molecule-sec Half-Life = 3.974 Days (at 7E11 mol/cm3) Half-Life = 95.367 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 : 228.7 Log Koc: 2.359 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 = 0.815 (BCF = 6.537) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 1.59E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.181E+008 hours (2.992E+007 days) Half-Life from Model Lake : 7.834E+009 hours (3.264E+008 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.0632 2.28 1000 Water 28.1 1.44e+003 1000 Soil 71.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 1.27e+003 hr
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