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2-(4-Methoxyphenoxy)-N-{4-[4-(3-methylbutanoyl)-1-piperazinyl]phenyl}acetamide
CC(C)CC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)COc3ccc(cc3)OC
InChI=1S/C24H31N3O4/c1-18(2)16-24(29)27-14-12-26(13-15-27)20-6-4-19(5-7-20)25-23(28)17-31-22-10-8-21(30-3)9-11-22/h4-11,18H,12-17H2,1-3H3,(H,25,28)
HDHXNURXXZYJIJ-UHFFFAOYSA-N
CSID:12899741, http://www.chemspider.com/Chemical-Structure.12899741.html (accessed 10:06, May 13, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.99 (Adapted Stein & Brown method) Melting Pt (deg C): 259.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-013 (Modified Grain method) Subcooled liquid VP: 7.38E-011 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): 1.982 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.735E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -13.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0238 Biowin2 (Non-Linear Model) : 0.9903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7793 (months ) Biowin4 (Primary Survey Model) : 3.5109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1991 Biowin6 (MITI Non-Linear Model): 0.0306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6146 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): 9.84E-009 Pa (7.38E-011 mm Hg) Log Koa (Koawin est ): 17.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 305 Octanol/air (Koa) model: 7.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.9198 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.425E+004 Log Koc: 4.385 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 = 2.032 (BCF = 107.6) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 2.83E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.268E+012 hours (1.778E+011 days) Half-Life from Model Lake : 4.656E+013 hours (1.94E+012 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 2.9e-005 1.66 1000 Water 9.11 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.89 1.3e+004 0 Persistence Time: 2.84e+003 hr
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