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N-{4-[(2-Chloro-4-fluorophenoxy)acetyl]phenyl}-3-methylbutanamide
CC(C)CC(=O)Nc1ccc(cc1)C(=O)COc2ccc(cc2Cl)F
InChI=1S/C19H19ClFNO3/c1-12(2)9-19(24)22-15-6-3-13(4-7-15)17(23)11-25-18-8-5-14(21)10-16(18)20/h3-8,10,12H,9,11H2,1-2H3,(H,22,24)
GRJPZVQEJSNLNJ-UHFFFAOYSA-N
CSID:1844248, http://www.chemspider.com/Chemical-Structure.1844248.html (accessed 15:32, May 18, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.85 (Adapted Stein & Brown method) Melting Pt (deg C): 208.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-010 (Modified Grain method) Subcooled liquid VP: 4.41E-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): 1.161 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.041E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -10.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0692 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6468 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4313 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1994 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2890 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): 5.88E-006 Pa (4.41E-008 mm Hg) Log Koa (Koawin est ): 14.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.51 Octanol/air (Koa) model: 161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.4733 E-12 cm3/molecule-sec Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2775 Log Koc: 3.443 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.745 (BCF = 55.61) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 6.96E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.605E+009 hours (6.686E+007 days) Half-Life from Model Lake : 1.75E+010 hours (7.293E+008 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 3.26e-005 9.7 1000 Water 3.8 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.28 3.89e+004 0 Persistence Time: 8.34e+003 hr
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