Try beta.chemspider
1-(4,6-Dimethyl-2-pyrimidinyl)-N-[2-(2-fluorophenyl)ethyl]-3-piperidinecarboxamide
Cc1cc(nc(n1)N2CCCC(C2)C(=O)NCCc3ccccc3F)C
InChI=1S/C20H25FN4O/c1-14-12-15(2)24-20(23-14)25-11-5-7-17(13-25)19(26)22-10-9-16-6-3-4-8-18(16)21/h3-4,6,8,12,17H,5,7,9-11,13H2,1-2H3,(H,22,26)
REKMHOMAHYCZLD-UHFFFAOYSA-N
CSID:561939, http://www.chemspider.com/Chemical-Structure.561939.html (accessed 14:20, Jun 16, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.84 (Adapted Stein & Brown method) Melting Pt (deg C): 217.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-010 (Modified Grain method) Subcooled liquid VP: 1.55E-008 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): 1.391 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.653E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -9.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0632 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4710 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0588 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0800 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5637 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): 2.07E-006 Pa (1.55E-008 mm Hg) Log Koa (Koawin est ): 13.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45 Octanol/air (Koa) model: 11.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.0785 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.693 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.277E+004 Log Koc: 4.357 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 = 2.555 (BCF = 358.7) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 8.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.281E+008 hours (5.337E+006 days) Half-Life from Model Lake : 1.397E+009 hours (5.822E+007 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.00108 1.39 1000 Water 4.01 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.13 3.89e+004 0 Persistence Time: 7.83e+003 hr
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