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2-Methyl-2-propanyl 4-[4-(methoxycarbonyl)phenyl]-1-piperazinecarboxylate
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(cc2)C(=O)OC
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-11-9-18(10-12-19)14-7-5-13(6-8-14)15(20)22-4/h5-8H,9-12H2,1-4H3
SMDBCJAJWDCJOP-UHFFFAOYSA-N
CSID:2074390, http://www.chemspider.com/Chemical-Structure.2074390.html (accessed 05:57, Apr 29, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.77 (Adapted Stein & Brown method) Melting Pt (deg C): 123.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-006 (Modified Grain method) Subcooled liquid VP: 3.58E-005 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): 6.776 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.352E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -10.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4595 Biowin2 (Non-Linear Model) : 0.4018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1177 (months ) Biowin4 (Primary Survey Model) : 3.3666 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1554 Biowin6 (MITI Non-Linear Model): 0.0576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5812 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): 0.00477 Pa (3.58E-005 mm Hg) Log Koa (Koawin est ): 13.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000628 Octanol/air (Koa) model: 14.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0222 Mackay model : 0.0479 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.1045 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.440 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.035 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 571.8 Log Koc: 2.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.082E-003 L/mol-sec Kb Half-Life at pH 8: 7.127 years Kb Half-Life at pH 7: 71.268 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.130 (BCF = 134.8) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 1.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.347E+008 hours (2.228E+007 days) Half-Life from Model Lake : 5.833E+009 hours (2.43E+008 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 9.58e-006 2.88 1000 Water 8.92 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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