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N-(2,4-Dimethoxyphenyl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]acetamide
Cc1cccc(c1C)N2CCN(CC2)CC(=O)Nc3ccc(cc3OC)OC
InChI=1S/C22H29N3O3/c1-16-6-5-7-20(17(16)2)25-12-10-24(11-13-25)15-22(26)23-19-9-8-18(27-3)14-21(19)28-4/h5-9,14H,10-13,15H2,1-4H3,(H,23,26)
UYVKYJXUROPUAN-UHFFFAOYSA-N
CSID:4970526, http://www.chemspider.com/Chemical-Structure.4970526.html (accessed 04:58, Jun 1, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.67 (Adapted Stein & Brown method) Melting Pt (deg C): 232.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-011 (Modified Grain method) Subcooled liquid VP: 2.25E-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): 8.457 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.816E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -14.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7378 Biowin2 (Non-Linear Model) : 0.8114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5219 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9411 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1800 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4548 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): 3E-007 Pa (2.25E-009 mm Hg) Log Koa (Koawin est ): 17.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10 Octanol/air (Koa) model: 4.47E+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 = 317.1819 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.280 Min 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 : 2.053E+004 Log Koc: 4.312 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 = 1.699 (BCF = 50) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.478E+012 hours (2.699E+011 days) Half-Life from Model Lake : 7.067E+013 hours (2.944E+012 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 2.16e-007 0.809 1000 Water 6.15 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 0.236 3.89e+004 0 Persistence Time: 6.82e+003 hr
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