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1-(2-Chlorobenzyl)-3-hydroxy-3-[2-oxo-2-(4-pyridinyl)ethyl]-1,3-dihydro-2H-indol-2-one
c1ccc(c(c1)CN2c3ccccc3C(C2=O)(CC(=O)c4ccncc4)O)Cl
InChI=1S/C22H17ClN2O3/c23-18-7-3-1-5-16(18)14-25-19-8-4-2-6-17(19)22(28,21(25)27)13-20(26)15-9-11-24-12-10-15/h1-12,28H,13-14H2
UWSQTRCCLAUKDY-UHFFFAOYSA-N
CSID:2901168, http://www.chemspider.com/Chemical-Structure.2901168.html (accessed 21:38, Jun 5, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.29 (Adapted Stein & Brown method) Melting Pt (deg C): 241.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-014 (Modified Grain method) Subcooled liquid VP: 2.4E-012 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): 22.94 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4002.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.479E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -14.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2566 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6215 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1266 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0796 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3456 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): 3.2E-010 Pa (2.4E-012 mm Hg) Log Koa (Koawin est ): 16.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E+003 Octanol/air (Koa) model: 2.08E+004 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 = 23.6054 E-12 cm3/molecule-sec Half-Life = 0.453 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.437 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 : 2110 Log Koc: 3.324 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 = 0.416 (BCF = 2.608) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.16E+013 hours (4.835E+011 days) Half-Life from Model Lake : 1.266E+014 hours (5.275E+012 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.000167 10.9 1000 Water 11.6 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 4.86e+003 hr
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