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2-(4-Fluorophenoxy)-N-(2-furylmethyl)-N-(4-isopropylbenzyl)acetamide
CC(C)c1ccc(cc1)CN(Cc2ccco2)C(=O)COc3ccc(cc3)F
InChI=1S/C23H24FNO3/c1-17(2)19-7-5-18(6-8-19)14-25(15-22-4-3-13-27-22)23(26)16-28-21-11-9-20(24)10-12-21/h3-13,17H,14-16H2,1-2H3
RNHYWQFTWVLJQM-UHFFFAOYSA-N
CSID:12248056, http://www.chemspider.com/Chemical-Structure.12248056.html (accessed 00:31, Jul 6, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.98 (Adapted Stein & Brown method) Melting Pt (deg C): 196.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-009 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 0.145 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.681E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -9.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1527 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7621 (months ) Biowin4 (Primary Survey Model) : 3.5249 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0639 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8327 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): 1.65E-005 Pa (1.24E-007 mm Hg) Log Koa (Koawin est ): 14.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.181 Octanol/air (Koa) model: 39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.868 Mackay model : 0.936 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.9316 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.268E+006 Log Koc: 6.103 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 = 3.303 (BCF = 2007) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 2.44E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.686E+007 hours (1.953E+006 days) Half-Life from Model Lake : 5.112E+008 hours (2.13E+007 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.000885 1.8 1000 Water 5.39 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 25.3 1.3e+004 0 Persistence Time: 3.72e+003 hr
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