Try beta.chemspider
2-{1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl isonicotinate
Cc1cc(c(n1CCc2ccc(cc2)F)C)C(=O)COC(=O)c3ccncc3
InChI=1S/C22H21FN2O3/c1-15-13-20(21(26)14-28-22(27)18-7-10-24-11-8-18)16(2)25(15)12-9-17-3-5-19(23)6-4-17/h3-8,10-11,13H,9,12,14H2,1-2H3
AEJZEYURHJYWAM-UHFFFAOYSA-N
CSID:1798209, http://www.chemspider.com/Chemical-Structure.1798209.html (accessed 17:58, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.32 (Adapted Stein & Brown method) Melting Pt (deg C): 202.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-009 (Modified Grain method) Subcooled liquid VP: 9.65E-008 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): 0.6959 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.279E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -11.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0531 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6306 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2948 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2258 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4151 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): 1.29E-005 Pa (9.65E-008 mm Hg) Log Koa (Koawin est ): 15.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.233 Octanol/air (Koa) model: 659 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.894 Mackay model : 0.949 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.1648 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.658E+005 Log Koc: 5.220 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.854 (BCF = 71.45) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 2.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.88E+009 hours (2.033E+008 days) Half-Life from Model Lake : 5.324E+010 hours (2.218E+009 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 4.99e-006 1.65 1000 Water 3.67 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 4.48 3.89e+004 0 Persistence Time: 8.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight