Try beta.chemspider
7-[(Difluoromethyl)sulfanyl]-1H-indole-2,3-dione
c1cc2c(c(c1)SC(F)F)NC(=O)C2=O
InChI=1S/C9H5F2NO2S/c10-9(11)15-5-3-1-2-4-6(5)12-8(14)7(4)13/h1-3,9H,(H,12,13,14)
NTEJZUAKEXQDGB-UHFFFAOYSA-N
CSID:16813109, http://www.chemspider.com/Chemical-Structure.16813109.html (accessed 04:09, Jul 15, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.09 (Adapted Stein & Brown method) Melting Pt (deg C): 155.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-007 (Modified Grain method) Subcooled liquid VP: 1.29E-005 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): 1917 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 665.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.439E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -9.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8486 Biowin2 (Non-Linear Model) : 0.9202 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6385 (weeks-months) Biowin4 (Primary Survey Model) : 3.7225 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1656 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1839 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): 0.00172 Pa (1.29E-005 mm Hg) Log Koa (Koawin est ): 11.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00174 Octanol/air (Koa) model: 0.0605 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0593 Mackay model : 0.122 Octanol/air (Koa) model: 0.829 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0162 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.5 Log Koc: 1.218 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 = 0.387 (BCF = 2.435) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 2.55E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.476E+008 hours (1.448E+007 days) Half-Life from Model Lake : 3.792E+009 hours (1.58E+008 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 3.24e-005 10.7 1000 Water 34.6 900 1000 Soil 65.3 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.16e+003 hr
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