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2-(2-Isopropyl-5-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
Cc1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(F)(F)F)C(C)C
InChI=1S/C19H20F3NO2/c1-12(2)16-8-7-13(3)9-17(16)25-11-18(24)23-15-6-4-5-14(10-15)19(20,21)22/h4-10,12H,11H2,1-3H3,(H,23,24)
CFPLKSGZVYWHPE-UHFFFAOYSA-N
CSID:910918, http://www.chemspider.com/Chemical-Structure.910918.html (accessed 23:41, Jun 3, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.97 (Adapted Stein & Brown method) Melting Pt (deg C): 186.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-008 (Modified Grain method) Subcooled liquid VP: 6.55E-007 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): 0.06839 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.126E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -6.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5112 Biowin2 (Non-Linear Model) : 0.1741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6477 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2119 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1803 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8081 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): 8.73E-005 Pa (6.55E-007 mm Hg) Log Koa (Koawin est ): 12.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0344 Octanol/air (Koa) model: 1.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.733 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.1180 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.926E+004 Log Koc: 4.594 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 = 3.762 (BCF = 5781) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 3.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.109E+005 hours (1.295E+004 days) Half-Life from Model Lake : 3.392E+006 hours (1.413E+005 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.00648 3.37 1000 Water 1.66 4.32e+003 1000 Soil 59.9 8.64e+003 1000 Sediment 38.5 3.89e+004 0 Persistence Time: 1.04e+004 hr
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