Try beta.chemspider
2-Chloro-1-[1-(2-methoxyethyl)-1H-indol-3-yl]ethanone
COCCn1cc(c2c1cccc2)C(=O)CCl
InChI=1S/C13H14ClNO2/c1-17-7-6-15-9-11(13(16)8-14)10-4-2-3-5-12(10)15/h2-5,9H,6-8H2,1H3
VPGJSFKUQFWLSF-UHFFFAOYSA-N
CSID:4985880, http://www.chemspider.com/Chemical-Structure.4985880.html (accessed 08:45, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.91 (Adapted Stein & Brown method) Melting Pt (deg C): 126.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-006 (Modified Grain method) Subcooled liquid VP: 3.96E-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): 270.7 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 856.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.723E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -8.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1758 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4386 (weeks-months) Biowin4 (Primary Survey Model) : 3.3520 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2733 Biowin6 (MITI Non-Linear Model): 0.0604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3065 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): 0.00528 Pa (3.96E-005 mm Hg) Log Koa (Koawin est ): 10.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000568 Octanol/air (Koa) model: 0.00581 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0201 Mackay model : 0.0435 Octanol/air (Koa) model: 0.317 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.7576 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.846 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0318 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 324.4 Log Koc: 2.511 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 = 0.202 (BCF = 1.592) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 1.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.941E+006 hours (2.059E+005 days) Half-Life from Model Lake : 5.39E+007 hours (2.246E+006 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.00166 1.69 1000 Water 19 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 1.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight