Try beta.chemspider
2-Chloro-1-(1-methyl-1H-indol-3-yl)ethanone
Cn1cc(c2c1cccc2)C(=O)CCl
InChI=1S/C11H10ClNO/c1-13-7-9(11(14)6-12)8-4-2-3-5-10(8)13/h2-5,7H,6H2,1H3
JTCYBIQASPKCFC-UHFFFAOYSA-N
CSID:813854, http://www.chemspider.com/Chemical-Structure.813854.html (accessed 13:15, Jun 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.35 (Adapted Stein & Brown method) Melting Pt (deg C): 105.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-005 (Modified Grain method) Subcooled liquid VP: 0.000277 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): 272.4 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 445.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.564E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -6.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5441 Biowin2 (Non-Linear Model) : 0.0957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5446 (weeks-months) Biowin4 (Primary Survey Model) : 3.4253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3041 Biowin6 (MITI Non-Linear Model): 0.0975 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1012 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): 0.0369 Pa (0.000277 mm Hg) Log Koa (Koawin est ): 8.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12E-005 Octanol/air (Koa) model: 0.000172 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00293 Mackay model : 0.00646 Octanol/air (Koa) model: 0.0136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.7872 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00469 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 907.1 Log Koc: 2.958 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 = 0.413 (BCF = 2.59) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 1.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.973E+004 hours (2905 days) Half-Life from Model Lake : 7.608E+005 hours (3.17E+004 days) Removal In Wastewater Treatment: Total removal: 3.22 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 0.0472 1.82 1000 Water 19.4 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.171 8.1e+003 0 Persistence Time: 1.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight