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2-(2,6-Dimethylphenoxy)-1-[4-(diphenylmethyl)-1-piperazinyl]ethanone
Cc1cccc(c1OCC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)C
InChI=1S/C27H30N2O2/c1-21-10-9-11-22(2)27(21)31-20-25(30)28-16-18-29(19-17-28)26(23-12-5-3-6-13-23)24-14-7-4-8-15-24/h3-15,26H,16-20H2,1-2H3
UUQSBHGBICQKCU-UHFFFAOYSA-N
CSID:4168735, http://www.chemspider.com/Chemical-Structure.4168735.html (accessed 21:46, Apr 23, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.04 (Adapted Stein & Brown method) Melting Pt (deg C): 231.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-011 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 0.2067 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.879E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -12.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0525 Biowin2 (Non-Linear Model) : 0.9900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8103 (months ) Biowin4 (Primary Survey Model) : 3.1169 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0242 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5974 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): 3.29E-007 Pa (2.47E-009 mm Hg) Log Koa (Koawin est ): 17.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11 Octanol/air (Koa) model: 9.51E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.9420 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.922E+006 Log Koc: 6.593 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 = 2.979 (BCF = 952.8) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 3.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.129E+011 hours (1.304E+010 days) Half-Life from Model Lake : 3.413E+012 hours (1.422E+011 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 8.76e-006 1.46 1000 Water 6.93 1.44e+003 1000 Soil 80.1 2.88e+003 1000 Sediment 13 1.3e+004 0 Persistence Time: 3.28e+003 hr
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