3-(1-Acetyl-3-piperidinyl)-6-chloro-3-(3-chlorobenzyl)-1,3-dihydro-2H-indol-2-one
CC(=O)N1CCCC(C1)C2(c3ccc(cc3NC2=O)Cl)Cc4cccc(c4)Cl
InChI=1S/C22H22Cl2N2O2/c1-14(27)26-9-3-5-16(13-26)22(12-15-4-2-6-17(23)10-15)19-8-7-18(24)11-20(19)25-21(22)28/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,25,28)
RIBYLXUNNWIWJK-UHFFFAOYSA-N
CSID:10170615, http://www.chemspider.com/Chemical-Structure.10170615.html (accessed 15:47, Mar 29, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.23 (Adapted Stein & Brown method) Melting Pt (deg C): 249.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.96E-013 (Modified Grain method) Subcooled liquid VP: 2.72E-010 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): 0.4648 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.177E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -10.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5461 Biowin2 (Non-Linear Model) : 0.0725 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5017 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1686 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1138 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2951 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): 3.63E-008 Pa (2.72E-010 mm Hg) Log Koa (Koawin est ): 14.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 82.7 Octanol/air (Koa) model: 83 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 = 127.8587 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.004 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 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 : 3.424E+005 Log Koc: 5.535 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 = 2.646 (BCF = 442.5) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 1.62E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.383E+008 hours (3.076E+007 days) Half-Life from Model Lake : 8.054E+009 hours (3.356E+008 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.00782 1.97 1000 Water 4.64 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 4.89 3.89e+004 0 Persistence Time: 6.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight