Try beta.chemspider
3,5,5-Trimethyl-N-(4-{4-[(3-methylphenyl)acetyl]-1-piperazinyl}phenyl)hexanamide
Cc1cccc(c1)CC(=O)N2CCN(CC2)c3ccc(cc3)NC(=O)CC(C)CC(C)(C)C
InChI=1S/C28H39N3O2/c1-21-7-6-8-23(17-21)19-27(33)31-15-13-30(14-16-31)25-11-9-24(10-12-25)29-26(32)18-22(2)20-28(3,4)5/h6-12,17,22H,13-16,18-20H2,1-5H3,(H,29,32)
GSLBAKWFEIRWSP-UHFFFAOYSA-N
CSID:2597288, http://www.chemspider.com/Chemical-Structure.2597288.html (accessed 18:06, May 14, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.70 (Adapted Stein & Brown method) Melting Pt (deg C): 264.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.23E-014 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 0.01522 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.588E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -11.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6739 Biowin2 (Non-Linear Model) : 0.3131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4805 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0314 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2093 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8780 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): 5.16E-009 Pa (3.87E-011 mm Hg) Log Koa (Koawin est ): 17.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 581 Octanol/air (Koa) model: 9.86E+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 = 148.1888 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.866 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 : 1.034E+006 Log Koc: 6.015 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 = 3.802 (BCF = 6338) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 4.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.881E+010 hours (1.2E+009 days) Half-Life from Model Lake : 3.142E+011 hours (1.309E+010 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.00161 1.73 1000 Water 1.47 4.32e+003 1000 Soil 61 8.64e+003 1000 Sediment 37.5 3.89e+004 0 Persistence Time: 1.15e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight