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2-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-N-(2,6-diethylphenyl)acetamide
O=C(Nc1c(cccc1CC)CC)CN3CCN(c2cc(Cl)ccc2C)CC3
InChI=1S/C23H30ClN3O/c1-4-18-7-6-8-19(5-2)23(18)25-22(28)16-26-11-13-27(14-12-26)21-15-20(24)10-9-17(21)3/h6-10,15H,4-5,11-14,16H2,1-3H3,(H,25,28)
QLXBXJKURVHPIB-UHFFFAOYSA-N
CSID:6887403, http://www.chemspider.com/Chemical-Structure.6887403.html (accessed 12:09, May 10, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.86 (Adapted Stein & Brown method) Melting Pt (deg C): 235.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.39E-012 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 0.3853 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48521 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.30E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.146E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -11.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3384 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3203 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5292 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4061 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0849 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): 2.08E-007 Pa (1.56E-009 mm Hg) Log Koa (Koawin est ): 16.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.4 Octanol/air (Koa) model: 3.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.3996 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.349 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.967E+005 Log Koc: 5.599 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 = 2.817 (BCF = 655.9) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 7.3E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.604E+010 hours (6.683E+008 days) Half-Life from Model Lake : 1.75E+011 hours (7.291E+009 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.000101 0.978 1000 Water 3.52 4.32e+003 1000 Soil 90.1 8.64e+003 1000 Sediment 6.35 3.89e+004 0 Persistence Time: 8.6e+003 hr
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