Try beta.chemspider
1-[4-(3-Chlorophenyl)-1-piperazinyl]-3-(1H-indol-3-yl)-1-propanone
c1ccc2c(c1)c(c[nH]2)CCC(=O)N3CCN(CC3)c4cccc(c4)Cl
InChI=1S/C21H22ClN3O/c22-17-4-3-5-18(14-17)24-10-12-25(13-11-24)21(26)9-8-16-15-23-20-7-2-1-6-19(16)20/h1-7,14-15,23H,8-13H2
DGHLKAUFGHBUJD-UHFFFAOYSA-N
CSID:1806087, http://www.chemspider.com/Chemical-Structure.1806087.html (accessed 17:11, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.11 (Adapted Stein & Brown method) Melting Pt (deg C): 226.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-011 (Modified Grain method) Subcooled liquid VP: 4.71E-009 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): 1.414 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3738 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.106E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -13.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4495 Biowin2 (Non-Linear Model) : 0.0397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7957 (months ) Biowin4 (Primary Survey Model) : 3.0005 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1877 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6436 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): 6.28E-007 Pa (4.71E-009 mm Hg) Log Koa (Koawin est ): 17.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78 Octanol/air (Koa) model: 1.73E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 353.3882 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.792 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.964E+005 Log Koc: 5.293 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 = 2.485 (BCF = 305.8) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 4.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.344E+012 hours (9.768E+010 days) Half-Life from Model Lake : 2.558E+013 hours (1.066E+012 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 6.25e-007 0.726 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight