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N-[2-(4-Fluorophenyl)ethyl]-4-(2-{[2-(4-fluorophenyl)ethyl]amino}-2-oxoethoxy)benzamide
c1cc(ccc1CCNC(=O)COc2ccc(cc2)C(=O)NCCc3ccc(cc3)F)F
InChI=1S/C25H24F2N2O3/c26-21-7-1-18(2-8-21)13-15-28-24(30)17-32-23-11-5-20(6-12-23)25(31)29-16-14-19-3-9-22(27)10-4-19/h1-12H,13-17H2,(H,28,30)(H,29,31)
XNLVBTPZFPBGCH-UHFFFAOYSA-N
CSID:4039882, http://www.chemspider.com/Chemical-Structure.4039882.html (accessed 06:05, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.21 (Adapted Stein & Brown method) Melting Pt (deg C): 275.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-014 (Modified Grain method) Subcooled liquid VP: 8.8E-012 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): 0.08705 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.001E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -12.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4196 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1001 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0264 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4324 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): 1.17E-009 Pa (8.8E-012 mm Hg) Log Koa (Koawin est ): 17.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56E+003 Octanol/air (Koa) model: 3.92E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.5452 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.443 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.069E+005 Log Koc: 5.958 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 = 3.182 (BCF = 1522) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 1.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.298E+010 hours (3.041E+009 days) Half-Life from Model Lake : 7.961E+011 hours (3.317E+010 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.00406 4.89 1000 Water 2.99 4.32e+003 1000 Soil 81.1 8.64e+003 1000 Sediment 15.9 3.89e+004 0 Persistence Time: 8.93e+003 hr
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