Try beta.chemspider
Methyl 4-{3-[4-(4-nitrophenyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate
COC(=O)c1ccc(cc1)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C22H22N4O6/c1-32-22(29)15-2-4-17(5-3-15)25-20(27)14-19(21(25)28)24-12-10-23(11-13-24)16-6-8-18(9-7-16)26(30)31/h2-9,19H,10-14H2,1H3
JIELAHVVKXZQIS-UHFFFAOYSA-N
CSID:2142246, http://www.chemspider.com/Chemical-Structure.2142246.html (accessed 06:09, Apr 27, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.51 (Adapted Stein & Brown method) Melting Pt (deg C): 284.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-015 (Modified Grain method) Subcooled liquid VP: 2.89E-012 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): 89.17 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.510E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -15.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0026 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6913 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7598 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4285 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7595 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): 3.85E-010 Pa (2.89E-012 mm Hg) Log Koa (Koawin est ): 16.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79E+003 Octanol/air (Koa) model: 3.09E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.7823 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.770 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6957 Log Koc: 3.842 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.405E-001 L/mol-sec Kb Half-Life at pH 8: 57.080 days Kb Half-Life at pH 7: 1.563 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.117 (BCF = 1.308) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 2.23E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.497E+013 hours (2.291E+012 days) Half-Life from Model Lake : 5.997E+014 hours (2.499E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 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 0.000111 1.54 1000 Water 46.3 4.32e+003 1000 Soil 53.6 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.72e+003 hr
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