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1-(5-Methyl-2-furyl)-3-{[4-(trifluoromethoxy)phenyl]amino}-1-propanone
Cc1ccc(o1)C(=O)CCNc2ccc(cc2)OC(F)(F)F
InChI=1S/C15H14F3NO3/c1-10-2-7-14(21-10)13(20)8-9-19-11-3-5-12(6-4-11)22-15(16,17)18/h2-7,19H,8-9H2,1H3
ZUSDINCNCUBLTR-UHFFFAOYSA-N
CSID:1239783, http://www.chemspider.com/Chemical-Structure.1239783.html (accessed 00:12, Jul 7, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.73 (Adapted Stein & Brown method) Melting Pt (deg C): 126.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-006 (Modified Grain method) Subcooled liquid VP: 9.13E-005 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): 7.514 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.847 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.871E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -7.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0376 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7035 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9993 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1772 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5480 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): 0.0122 Pa (9.13E-005 mm Hg) Log Koa (Koawin est ): 11.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000246 Octanol/air (Koa) model: 0.0741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00882 Mackay model : 0.0193 Octanol/air (Koa) model: 0.856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.1550 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2115 Log Koc: 3.325 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 = 1.287 (BCF = 19.36) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3.79E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.734E+006 hours (1.139E+005 days) Half-Life from Model Lake : 2.983E+007 hours (1.243E+006 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.000644 1.53 1000 Water 4.58 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.8 3.89e+004 0 Persistence Time: 7.56e+003 hr
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