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N-(3-Fluorophenyl)-2-[4-(4-fluorophenyl)-1-piperazinyl]acetamide
O=C(Nc1cccc(F)c1)CN3CCN(c2ccc(F)cc2)CC3
InChI=1S/C18H19F2N3O/c19-14-4-6-17(7-5-14)23-10-8-22(9-11-23)13-18(24)21-16-3-1-2-15(20)12-16/h1-7,12H,8-11,13H2,(H,21,24)
AVCCUOOOOBTCRE-UHFFFAOYSA-N
CSID:6998293, http://www.chemspider.com/Chemical-Structure.6998293.html (accessed 16:19, Apr 27, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.82 (Adapted Stein & Brown method) Melting Pt (deg C): 197.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-009 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 31.1 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 666.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.052E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -11.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2306 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0892 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0260 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0879 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0990 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): 2.49E-005 Pa (1.87E-007 mm Hg) Log Koa (Koawin est ): 14.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 70.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.813 Mackay model : 0.906 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.2715 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.808E+004 Log Koc: 4.581 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 = 1.474 (BCF = 29.79) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 5.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.883E+010 hours (7.846E+008 days) Half-Life from Model Lake : 2.054E+011 hours (8.559E+009 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 9.39e-007 1.42 1000 Water 8.25 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 0.149 3.89e+004 0 Persistence Time: 5.91e+003 hr
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