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2-(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-yl)-2-oxoethyl 4-(4-methyl-1-piperidinyl)-3-nitrobenzoate
Cc1cc(c(n1c2ccccc2)C)C(=O)COC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCC(CC4)C
InChI=1S/C27H29N3O5/c1-18-11-13-28(14-12-18)24-10-9-21(16-25(24)30(33)34)27(32)35-17-26(31)23-15-19(2)29(20(23)3)22-7-5-4-6-8-22/h4-10,15-16,18H,11-14,17H2,1-3H3
WAKLRMOJLPMITF-UHFFFAOYSA-N
CSID:4027354, http://www.chemspider.com/Chemical-Structure.4027354.html (accessed 00:46, Apr 26, 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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.42 (Adapted Stein & Brown method) Melting Pt (deg C): 260.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-013 (Modified Grain method) Subcooled liquid VP: 6.01E-011 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): 0.0009988 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.898E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: -13.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4293 Biowin2 (Non-Linear Model) : 0.1306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7139 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8398 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2155 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5513 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): 8.01E-009 Pa (6.01E-011 mm Hg) Log Koa (Koawin est ): 20.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 374 Octanol/air (Koa) model: 4.98E+007 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 = 186.3768 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.689 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.087E+005 Log Koc: 5.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.723E+000 L/mol-sec Kb Half-Life at pH 8: 4.656 days Kb Half-Life at pH 7: 46.557 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.529 (BCF = 3379) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 4.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.782E+012 hours (1.159E+011 days) Half-Life from Model Lake : 3.035E+013 hours (1.264E+012 days) Removal In Wastewater Treatment: Total removal: 93.54 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.76 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 1.15e-005 1.38 1000 Water 0.772 4.32e+003 1000 Soil 55 8.64e+003 1000 Sediment 44.2 3.89e+004 0 Persistence Time: 1.43e+004 hr
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