Try beta.chemspider
2-{[2-(4-Fluorophenyl)ethyl]amino}-2-oxoethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Cc1c(c([nH]c1C(=O)OCC(=O)NCCc2ccc(cc2)F)C)C(=O)C
InChI=1S/C19H21FN2O4/c1-11-17(13(3)23)12(2)22-18(11)19(25)26-10-16(24)21-9-8-14-4-6-15(20)7-5-14/h4-7,22H,8-10H2,1-3H3,(H,21,24)
IKFZPPOTQPXUBX-UHFFFAOYSA-N
CSID:1592510, http://www.chemspider.com/Chemical-Structure.1592510.html (accessed 01:33, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.36 (Adapted Stein & Brown method) Melting Pt (deg C): 226.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-011 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 19.36 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 815.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.352E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -14.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3212 Biowin2 (Non-Linear Model) : 0.0100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8348 (months ) Biowin4 (Primary Survey Model) : 3.5478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4048 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2265 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): 6.56E-007 Pa (4.92E-009 mm Hg) Log Koa (Koawin est ): 17.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.57 Octanol/air (Koa) model: 1.14E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.3552 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.453 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4640 Log Koc: 3.667 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.662 (BCF = 4.592) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 3.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.902E+013 hours (1.209E+012 days) Half-Life from Model Lake : 3.166E+014 hours (1.319E+013 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 5.41e-008 2.91 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.208 1.3e+004 0 Persistence Time: 2.61e+003 hr
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