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N-(2-Fluorophenyl)-N-{1-[2-(1H-pyrazol-1-yl)ethyl]-4-(2-pyridinyl)-4-piperidinyl}propanamide
CCC(=O)N(c1ccccc1F)C2(CCN(CC2)CCn3cccn3)c4ccccn4
InChI=1S/C24H28FN5O/c1-2-23(31)30(21-9-4-3-8-20(21)25)24(22-10-5-6-13-26-22)11-16-28(17-12-24)18-19-29-15-7-14-27-29/h3-10,13-15H,2,11-12,16-19H2,1H3
HTAVGYGJASJKIW-UHFFFAOYSA-N
CSID:14721355, http://www.chemspider.com/Chemical-Structure.14721355.html (accessed 21:02, Apr 25, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.07 (Adapted Stein & Brown method) Melting Pt (deg C): 230.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-011 (Modified Grain method) Subcooled liquid VP: 2.95E-009 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): 8.156 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3404.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.244E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -15.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5967 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1254 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9983 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1306 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0312 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): 3.93E-007 Pa (2.95E-009 mm Hg) Log Koa (Koawin est ): 18.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63 Octanol/air (Koa) model: 2.9E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.2641 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.890 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.187E+005 Log Koc: 5.622 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 = 1.501 (BCF = 31.67) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 1.5E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.014E+013 hours (3.339E+012 days) Half-Life from Model Lake : 8.742E+014 hours (3.643E+013 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 1.55e-008 1.78 1000 Water 7.9 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 0.157 3.89e+004 0 Persistence Time: 6.04e+003 hr
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