Ethyl 4,6-dichloro-3-formyl-1H-indole-2-carboxylate
CCOC(=O)c1c(c2c([nH]1)cc(cc2Cl)Cl)C=O
InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)11-7(5-16)10-8(14)3-6(13)4-9(10)15-11/h3-5,15H,2H2,1H3
NFILHPVBZNKVNP-UHFFFAOYSA-N
CSID:2073838, http://www.chemspider.com/Chemical-Structure.2073838.html (accessed 22:15, Apr 17, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.67 (Adapted Stein & Brown method) Melting Pt (deg C): 155.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-007 (Modified Grain method) Subcooled liquid VP: 5.11E-006 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): 18.92 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.656E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -9.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7053 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3162 (weeks-months) Biowin4 (Primary Survey Model) : 3.5299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6947 Biowin6 (MITI Non-Linear Model): 0.4272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0815 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): 0.000681 Pa (5.11E-006 mm Hg) Log Koa (Koawin est ): 12.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0044 Octanol/air (Koa) model: 1.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.137 Mackay model : 0.26 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.0338 E-12 cm3/molecule-sec Half-Life = 0.485 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.825 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.4 Log Koc: 2.676 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.908 (BCF = 80.95) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.523E+007 hours (3.968E+006 days) Half-Life from Model Lake : 1.039E+009 hours (4.328E+007 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 9.26e-005 11.6 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.659 8.1e+003 0 Persistence Time: 1.83e+003 hr
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