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2-Chloro-1-{2-[4-(2-methyl-2-propanyl)phenyl]-1H-indol-3-yl}ethanone
CC(C)(C)c1ccc(cc1)c2c(c3ccccc3[nH]2)C(=O)CCl
InChI=1S/C20H20ClNO/c1-20(2,3)14-10-8-13(9-11-14)19-18(17(23)12-21)15-6-4-5-7-16(15)22-19/h4-11,22H,12H2,1-3H3
KAEPSFZLGDBSMK-UHFFFAOYSA-N
CSID:10825720, http://www.chemspider.com/Chemical-Structure.10825720.html (accessed 21:25, May 9, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.29 (Adapted Stein & Brown method) Melting Pt (deg C): 197.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-009 (Modified Grain method) Subcooled liquid VP: 9.13E-008 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): 0.1261 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.099329 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-010 atm-m3/mole Group Method: 2.13E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.760E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -8.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3039 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0713 (months ) Biowin4 (Primary Survey Model) : 3.1014 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0456 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8809 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): 1.22E-005 Pa (9.13E-008 mm Hg) Log Koa (Koawin est ): 13.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.246 Octanol/air (Koa) model: 24.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.1776 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.51E+005 Log Koc: 5.179 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 = 2.820 (BCF = 661.4) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 2.13E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.962E+006 hours (2.067E+005 days) Half-Life from Model Lake : 5.413E+007 hours (2.255E+006 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.0067 2.31 1000 Water 3.64 1.44e+003 1000 Soil 54.4 2.88e+003 1000 Sediment 41.9 1.3e+004 0 Persistence Time: 4.23e+003 hr
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