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1-[4-(4-Acetyl-2-fluoro-5-methylphenyl)-1-piperazinyl]-2-phenylethanone
Cc1cc(c(cc1C(=O)C)F)N2CCN(CC2)C(=O)Cc3ccccc3
InChI=1S/C21H23FN2O2/c1-15-12-20(19(22)14-18(15)16(2)25)23-8-10-24(11-9-23)21(26)13-17-6-4-3-5-7-17/h3-7,12,14H,8-11,13H2,1-2H3
RSRAPIAZXCFRJL-UHFFFAOYSA-N
CSID:1081806, http://www.chemspider.com/Chemical-Structure.1081806.html (accessed 18:30, Jun 3, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.82 (Adapted Stein & Brown method) Melting Pt (deg C): 199.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-009 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 7.747 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 242.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.222E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -12.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0180 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5498 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1129 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0428 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7016 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): 1.87E-005 Pa (1.4E-007 mm Hg) Log Koa (Koawin est ): 15.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.161 Octanol/air (Koa) model: 2.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.853 Mackay model : 0.928 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.2946 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8163 Log Koc: 3.912 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 = 1.053 (BCF = 11.31) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 6.95E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.586E+011 hours (6.608E+009 days) Half-Life from Model Lake : 1.73E+012 hours (7.209E+010 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 1.2e-007 1.52 1000 Water 5.15 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.391 3.89e+004 0 Persistence Time: 7.37e+003 hr
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