2-{4-[4,4-Bis(4-fluorophenyl)butyl]-1-piperazinyl}-N-(2,6-dimethylphenyl)acetamide
Cc1cccc(c1NC(=O)CN2CCN(CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F)C
InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)
ZBIAKUMOEKILTF-UHFFFAOYSA-N
CSID:3789, http://www.chemspider.com/Chemical-Structure.3789.html (accessed 03:57, Apr 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) = 4.96 Log Kow (Exper. database match) = 5.60 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.59 (Adapted Stein & Brown method) Melting Pt (deg C): 265.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-012 (Modified Grain method) MP (exp database): 159-161 deg C Subcooled liquid VP: 3.25E-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): 0.01337 log Kow used: 5.60 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 100 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11771 mg/L Wat Sol (Exper. database match) = 100.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.677E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (exp database) Log Kaw used: -13.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1428 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5105 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5892 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3186 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1322 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): 4.33E-009 Pa (3.25E-011 mm Hg) Log Koa (Koawin est ): 19.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 692 Octanol/air (Koa) model: 5.33E+006 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 = 221.9560 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 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 : 3.418E+007 Log Koc: 7.534 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 = 3.612 (BCF = 4093) log Kow used: 5.60 (expkow database) Volatilization from Water: Henry LC: 4.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.898E+012 hours (1.207E+011 days) Half-Life from Model Lake : 3.161E+013 hours (1.317E+012 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 1.44e-006 1.16 1000 Water 1.79 4.32e+003 1000 Soil 68.5 8.64e+003 1000 Sediment 29.7 3.89e+004 0 Persistence Time: 1.15e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight