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N-(4-{[2-(Diethylamino)ethyl]carbamoyl}phenyl)-4-fluorobenzamide
CCN(CC)CCNC(=O)c1ccc(cc1)NC(=O)c2ccc(cc2)F
InChI=1S/C20H24FN3O2/c1-3-24(4-2)14-13-22-19(25)15-7-11-18(12-8-15)23-20(26)16-5-9-17(21)10-6-16/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)
TZZHVVWONOFMHC-UHFFFAOYSA-N
CSID:1572815, http://www.chemspider.com/Chemical-Structure.1572815.html (accessed 14:01, May 21, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.55 (Adapted Stein & Brown method) Melting Pt (deg C): 242.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-012 (Modified Grain method) Subcooled liquid VP: 6.14E-010 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): 23.11 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 124.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.474E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -13.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0176 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6391 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4684 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0988 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1931 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): 8.19E-008 Pa (6.14E-010 mm Hg) Log Koa (Koawin est ): 15.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.6 Octanol/air (Koa) model: 1.56E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.1464 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4085 Log Koc: 3.611 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 = 1.449 (BCF = 28.11) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 2.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.67E+011 hours (1.946E+010 days) Half-Life from Model Lake : 5.095E+012 hours (2.123E+011 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 1.31e-005 2.17 1000 Water 8.54 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 0.144 3.89e+004 0 Persistence Time: 5.8e+003 hr
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