[4-(4-Ethylbenzyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone
CCc1ccc(cc1)CN2CCN(CC2)C(=O)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C23H30N2O4/c1-5-17-6-8-18(9-7-17)16-24-10-12-25(13-11-24)23(26)19-14-20(27-2)22(29-4)21(15-19)28-3/h6-9,14-15H,5,10-13,16H2,1-4H3
RPGNQXFTYNXAIP-UHFFFAOYSA-N
CSID:863032, http://www.chemspider.com/Chemical-Structure.863032.html (accessed 04:57, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.19 (Adapted Stein & Brown method) Melting Pt (deg C): 217.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-010 (Modified Grain method) Subcooled liquid VP: 1.43E-008 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): 19.96 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3673 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.284E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -14.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0131 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7603 (months ) Biowin4 (Primary Survey Model) : 3.3530 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1725 Biowin6 (MITI Non-Linear Model): 0.0302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7726 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): 1.91E-006 Pa (1.43E-008 mm Hg) Log Koa (Koawin est ): 17.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57 Octanol/air (Koa) model: 2.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.4364 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.016E+005 Log Koc: 5.007 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 = 1.279 (BCF = 19.02) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 7.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.54E+013 hours (6.416E+011 days) Half-Life from Model Lake : 1.68E+014 hours (7E+012 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 3.85e-008 1.19 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
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