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6-Chloro-1,3-dihydro-2H-indol-2-one
c1cc2c(cc1Cl)NC(=O)C2
InChI=1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
CENVPIZOTHULGJ-UHFFFAOYSA-N
CSID:643470, http://www.chemspider.com/Chemical-Structure.643470.html (accessed 23:23, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.61 (Adapted Stein & Brown method) Melting Pt (deg C): 121.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-005 (Modified Grain method) Subcooled liquid VP: 0.000359 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): 6550 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18257 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 : 1.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.330E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -6.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7665 Biowin2 (Non-Linear Model) : 0.8127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6014 (weeks-months) Biowin4 (Primary Survey Model) : 3.7108 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3796 Biowin6 (MITI Non-Linear Model): 0.1488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0870 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): 0.0479 Pa (0.000359 mm Hg) Log Koa (Koawin est ): 7.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E-005 Octanol/air (Koa) model: 6.62E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00226 Mackay model : 0.00499 Octanol/air (Koa) model: 0.000529 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.4611 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.253330 E-17 cm3/molecule-sec Half-Life = 0.914 Days (at 7E11 mol/cm3) Half-Life = 21.945 Hrs Fraction sorbed to airborne particulates (phi): 0.00362 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 183.9 Log Koc: 2.265 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 = 0.187 (BCF = 1.539) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 1.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.922E+004 hours (2467 days) Half-Life from Model Lake : 6.461E+005 hours (2.692E+004 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0909 2.73 1000 Water 42.3 900 1000 Soil 57.5 1.8e+003 1000 Sediment 0.0926 8.1e+003 0 Persistence Time: 826 hr
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