Try beta.chemspider
Dodecyl {1-[(4-methoxyphenyl)acetyl]-3-oxo-2-piperazinyl}acetate
CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)Cc2ccc(cc2)OC
InChI=1S/C27H42N2O5/c1-3-4-5-6-7-8-9-10-11-12-19-34-26(31)21-24-27(32)28-17-18-29(24)25(30)20-22-13-15-23(33-2)16-14-22/h13-16,24H,3-12,17-21H2,1-2H3,(H,28,32)
BCGMWYFBGCWAFD-UHFFFAOYSA-N
CSID:12570847, http://www.chemspider.com/Chemical-Structure.12570847.html (accessed 00:10, Jul 6, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.41 (Adapted Stein & Brown method) Melting Pt (deg C): 274.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-014 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.05338 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.176E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -11.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4111 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3474 (weeks-months) Biowin4 (Primary Survey Model) : 4.0804 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7152 Biowin6 (MITI Non-Linear Model): 0.5637 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8189 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): 1.39E-009 Pa (1.04E-011 mm Hg) Log Koa (Koawin est ): 16.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+003 Octanol/air (Koa) model: 7.36E+003 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 = 81.9876 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.566 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 : 2.977E+005 Log Koc: 5.474 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec Kb Half-Life at pH 8: 3.448 years Kb Half-Life at pH 7: 34.482 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.168 (BCF = 147.1) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 8.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.494E+010 hours (6.223E+008 days) Half-Life from Model Lake : 1.629E+011 hours (6.789E+009 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.0422 3.13 1000 Water 9.52 900 1000 Soil 67.7 1.8e+003 1000 Sediment 22.7 8.1e+003 0 Persistence Time: 1.82e+003 hr
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