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Methyl 3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-5-nitrobenzoate
Cc1cccc(c1C)N2CCN(CC2)C(=O)c3cc(cc(c3)[N+](=O)[O-])C(=O)OC
InChI=1S/C21H23N3O5/c1-14-5-4-6-19(15(14)2)22-7-9-23(10-8-22)20(25)16-11-17(21(26)29-3)13-18(12-16)24(27)28/h4-6,11-13H,7-10H2,1-3H3
XDUJOGYGXAOYKO-UHFFFAOYSA-N
CSID:1126735, http://www.chemspider.com/Chemical-Structure.1126735.html (accessed 22:16, Jun 3, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.68 (Adapted Stein & Brown method) Melting Pt (deg C): 228.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-011 (Modified Grain method) Subcooled liquid VP: 3.82E-009 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): 2.429 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.382E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -14.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5417 Biowin2 (Non-Linear Model) : 0.6361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8328 (months ) Biowin4 (Primary Survey Model) : 3.1753 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0607 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7246 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): 5.09E-007 Pa (3.82E-009 mm Hg) Log Koa (Koawin est ): 17.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89 Octanol/air (Koa) model: 4.13E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.2780 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3572 Log Koc: 3.553 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.777E+000 L/mol-sec Kb Half-Life at pH 8: 1.032 days Kb Half-Life at pH 7: 10.315 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.758 (BCF = 57.33) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 2.25E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.188E+012 hours (2.161E+011 days) Half-Life from Model Lake : 5.659E+013 hours (2.358E+012 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 3.93e-007 1.04 1000 Water 9.96 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.395 1.3e+004 0 Persistence Time: 2.75e+003 hr
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