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N~2~-(3-Chlorobenzyl)-N-(4-fluorobenzyl)-N~2~-methylglycinamide
CN(Cc1cccc(c1)Cl)CC(=O)NCc2ccc(cc2)F
InChI=1S/C17H18ClFN2O/c1-21(11-14-3-2-4-15(18)9-14)12-17(22)20-10-13-5-7-16(19)8-6-13/h2-9H,10-12H2,1H3,(H,20,22)
BQTOGHVOLYKRDS-UHFFFAOYSA-N
CSID:3967980, http://www.chemspider.com/Chemical-Structure.3967980.html (accessed 05:08, Jun 1, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.20 (Adapted Stein & Brown method) Melting Pt (deg C): 190.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-009 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 18.17 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 308.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.865E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -10.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3927 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5677 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1505 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1727 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0406 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): 5.77E-005 Pa (4.33E-007 mm Hg) Log Koa (Koawin est ): 13.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.052 Octanol/air (Koa) model: 6.49 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.652 Mackay model : 0.806 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.1790 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.307 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.16E+004 Log Koc: 4.912 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 = 1.741 (BCF = 55.11) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.654E+008 hours (3.189E+007 days) Half-Life from Model Lake : 8.35E+009 hours (3.479E+008 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 9.68e-006 2.61 1000 Water 5.91 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.259 3.89e+004 0 Persistence Time: 6.95e+003 hr
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