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2-Methyl-2-propanyl 3-(4-hydroxyphenyl)-1-piperazinecarboxylate
CC(C)(C)OC(=O)N1CCNC(C1)c2ccc(cc2)O
InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-9-8-16-13(10-17)11-4-6-12(18)7-5-11/h4-7,13,16,18H,8-10H2,1-3H3
RIFREXHZVUBIOK-UHFFFAOYSA-N
CSID:20572165, http://www.chemspider.com/Chemical-Structure.20572165.html (accessed 01:30, Aug 5, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.39 (Adapted Stein & Brown method) Melting Pt (deg C): 160.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-007 (Modified Grain method) Subcooled liquid VP: 3.33E-006 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): 7520 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.526E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -13.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7803 Biowin2 (Non-Linear Model) : 0.5892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4060 (weeks-months) Biowin4 (Primary Survey Model) : 3.5693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0892 Biowin6 (MITI Non-Linear Model): 0.0485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1875 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): 0.000444 Pa (3.33E-006 mm Hg) Log Koa (Koawin est ): 15.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00676 Octanol/air (Koa) model: 2.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.196 Mackay model : 0.351 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.5550 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.183E+004 Log Koc: 4.073 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.405E-016 L/mol-sec Kb Half-Life at pH 8: 6.450E+013 years Kb Half-Life at pH 7: 6.450E+014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.037 (BCF = 10.88) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 4.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.969E+012 hours (8.206E+010 days) Half-Life from Model Lake : 2.148E+013 hours (8.952E+011 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 5.7e-009 1.64 1000 Water 18.9 900 1000 Soil 81 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.55e+003 hr
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