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1-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetone
CC(=O)CC1C2C=C(C=CC=2N(C(=O)C2C=CC(Cl)=CC=2)C=1C)OC
InChI=1S/C20H18ClNO3/c1-12(23)10-17-13(2)22(19-9-8-16(25-3)11-18(17)19)20(24)14-4-6-15(21)7-5-14/h4-9,11H,10H2,1-3H3
ZSCHAENXWRGBMO-UHFFFAOYSA-N
CSID:5256758, http://www.chemspider.com/Chemical-Structure.5256758.html (accessed 01:52, Jul 4, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.94 (Adapted Stein & Brown method) Melting Pt (deg C): 202.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-009 (Modified Grain method) Subcooled liquid VP: 9.87E-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): 1.286 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.806E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -9.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6438 Biowin2 (Non-Linear Model) : 0.2479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9759 (months ) Biowin4 (Primary Survey Model) : 3.0869 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0168 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1008 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): 1.32E-005 Pa (9.87E-008 mm Hg) Log Koa (Koawin est ): 14.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.228 Octanol/air (Koa) model: 39.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.0185 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7406 Log Koc: 3.870 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 = 2.589 (BCF = 388.1) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 2.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.889E+008 hours (1.62E+007 days) Half-Life from Model Lake : 4.242E+009 hours (1.768E+008 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000167 1.26 1000 Water 8.13 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.68 1.3e+004 0 Persistence Time: 2.99e+003 hr
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