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2-[4-(4-Chlorophenyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CC1=C(C2=CC=CC=C2N1)C(=O)CN3CCN(CC3)C4=CC=C(C=C4)Cl
InChI=1S/C21H22ClN3O/c1-15-21(18-4-2-3-5-19(18)23-15)20(26)14-24-10-12-25(13-11-24)17-8-6-16(22)7-9-17/h2-9,23H,10-14H2,1H3
LMVWNSRVMJFCAW-UHFFFAOYSA-N
CSID:6342183, http://www.chemspider.com/Chemical-Structure.6342183.html (accessed 14:38, May 20, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.68 (Adapted Stein & Brown method) Melting Pt (deg C): 218.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-010 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 5.664 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.591 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.88E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.034E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -12.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0410 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5727 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4849 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1925 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6971 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): 1.85E-006 Pa (1.39E-008 mm Hg) Log Koa (Koawin est ): 17.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62 Octanol/air (Koa) model: 2.75E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 328.9462 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.411 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.84E+004 Log Koc: 4.685 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 = 2.011 (BCF = 102.6) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 8.88E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.265E+011 hours (5.269E+009 days) Half-Life from Model Lake : 1.38E+012 hours (5.748E+010 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 1.29e-006 0.78 1000 Water 3.45 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 6.85 3.89e+004 0 Persistence Time: 8.72e+003 hr
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