Try beta.chemspider
2-(3,4-Difluorophenyl)-2-oxoethyl 3-(2-furoylamino)-4-methylbenzoate
O=C(Nc2cc(C(=O)OCC(=O)c1ccc(F)c(F)c1)ccc2C)c3occc3
InChI=1S/C21H15F2NO5/c1-12-4-5-14(10-17(12)24-20(26)19-3-2-8-28-19)21(27)29-11-18(25)13-6-7-15(22)16(23)9-13/h2-10H,11H2,1H3,(H,24,26)
VXYCXFPFKIBQRX-UHFFFAOYSA-N
CSID:6154885, http://www.chemspider.com/Chemical-Structure.6154885.html (accessed 22:40, Apr 23, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.39 (Adapted Stein & Brown method) Melting Pt (deg C): 227.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-011 (Modified Grain method) Subcooled liquid VP: 4.12E-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): 4.903 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.947E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -12.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6167 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4914 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6421 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3118 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1565 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): 5.49E-007 Pa (4.12E-009 mm Hg) Log Koa (Koawin est ): 15.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.46 Octanol/air (Koa) model: 1.03E+003 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 = 42.3678 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.029 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 : 2832 Log Koc: 3.452 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.190E-001 L/mol-sec Kb Half-Life at pH 8: 8.729 days Kb Half-Life at pH 7: 87.294 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.984 (BCF = 9.643) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 1.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.054E+011 hours (4.392E+009 days) Half-Life from Model Lake : 1.15E+012 hours (4.791E+010 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 6.83e-006 6.06 1000 Water 5.46 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 0.323 3.89e+004 0 Persistence Time: 7.19e+003 hr
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