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Ethyl 4-[3-(4-cyclohexylphenoxy)-2-hydroxypropyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)CC(COc2ccc(cc2)C3CCCCC3)O
InChI=1S/C22H34N2O4/c1-2-27-22(26)24-14-12-23(13-15-24)16-20(25)17-28-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h8-11,18,20,25H,2-7,12-17H2,1H3
CPYAMFBZBPIJHE-UHFFFAOYSA-N
CSID:3052960, http://www.chemspider.com/Chemical-Structure.3052960.html (accessed 12:26, Apr 25, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.91 (Adapted Stein & Brown method) Melting Pt (deg C): 205.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-012 (Modified Grain method) Subcooled liquid VP: 5.77E-010 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): 15.31 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 301.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.406E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -14.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7812 Biowin2 (Non-Linear Model) : 0.5481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0616 (months ) Biowin4 (Primary Survey Model) : 3.3280 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0770 Biowin6 (MITI Non-Linear Model): 0.0594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6387 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): 7.69E-008 Pa (5.77E-010 mm Hg) Log Koa (Koawin est ): 18.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39 Octanol/air (Koa) model: 1.27E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.9329 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.186E+004 Log Koc: 4.074 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.686 (BCF = 48.58) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 4.11E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.815E+013 hours (1.173E+012 days) Half-Life from Model Lake : 3.071E+014 hours (1.28E+013 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 4e-007 1.46 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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