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2-Methyl-2-propanyl 4-(4-aminobenzoyl)-1-piperazinecarboxylate
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)c2ccc(cc2)N
InChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-10-8-18(9-11-19)14(20)12-4-6-13(17)7-5-12/h4-7H,8-11,17H2,1-3H3
PCJKGZGOTDJFBX-UHFFFAOYSA-N
CSID:2044042, http://www.chemspider.com/Chemical-Structure.2044042.html (accessed 03:11, Jun 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.44 (Adapted Stein & Brown method) Melting Pt (deg C): 182.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 1352 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5945.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.133E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -12.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4742 Biowin2 (Non-Linear Model) : 0.2215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0763 (months ) Biowin4 (Primary Survey Model) : 3.5444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0903 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4443 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 13.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 3.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.9841 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 380.2 Log Koc: 2.580 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 = 0.136 (BCF = 1.366) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 2.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.826E+010 hours (2.011E+009 days) Half-Life from Model Lake : 5.265E+011 hours (2.194E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 4.47e-007 1.8 1000 Water 42.1 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 0.0919 1.3e+004 0 Persistence Time: 1.31e+003 hr
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