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N~2~-Ethyl-N~2~-(3-fluoro-4-methoxybenzyl)-N-(3-fluorophenyl)glycinamide
Fc1cc(ccc1OC)CN(CC(=O)Nc2cccc(F)c2)CC
InChI=1S/C18H20F2N2O2/c1-3-22(11-13-7-8-17(24-2)16(20)9-13)12-18(23)21-15-6-4-5-14(19)10-15/h4-10H,3,11-12H2,1-2H3,(H,21,23)
MAXKADDXTCRQEC-UHFFFAOYSA-N
CSID:7553065, http://www.chemspider.com/Chemical-Structure.7553065.html (accessed 01:15, Jul 8, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.49 (Adapted Stein & Brown method) Melting Pt (deg C): 191.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-009 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 9.864 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.055E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -10.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8948 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2792 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3868 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0907 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4111 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): 5.07E-005 Pa (3.8E-007 mm Hg) Log Koa (Koawin est ): 14.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0592 Octanol/air (Koa) model: 28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.681 Mackay model : 0.826 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.2802 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.382E+004 Log Koc: 4.140 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 = 1.908 (BCF = 80.82) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 5.27E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.031E+009 hours (8.465E+007 days) Half-Life from Model Lake : 2.216E+010 hours (9.234E+008 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 3.86e-006 2.23 1000 Water 5.1 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.408 3.89e+004 0 Persistence Time: 7.4e+003 hr
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