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[4-(2-Fluorophenyl)-1-piperazinyl][1-(2-pyrimidinyl)-4-piperidinyl]methanone
c1ccc(c(c1)N2CCN(CC2)C(=O)C3CCN(CC3)c4ncccn4)F
InChI=1S/C20H24FN5O/c21-17-4-1-2-5-18(17)24-12-14-25(15-13-24)19(27)16-6-10-26(11-7-16)20-22-8-3-9-23-20/h1-5,8-9,16H,6-7,10-15H2
VUTXZQDBCUGTAH-UHFFFAOYSA-N
CSID:17484167, http://www.chemspider.com/Chemical-Structure.17484167.html (accessed 18:53, Jul 6, 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): 490.37 (Adapted Stein & Brown method) Melting Pt (deg C): 208.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.5E-010 (Modified Grain method) Subcooled liquid VP: 4.81E-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): 16.99 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 563.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.88E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.574E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -11.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4387 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4120 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9576 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1848 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4702 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): 6.41E-006 Pa (4.81E-008 mm Hg) Log Koa (Koawin est ): 14.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.468 Octanol/air (Koa) model: 44.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.0733 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.262E+004 Log Koc: 4.354 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 = 1.503 (BCF = 31.87) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 9.88E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+010 hours (4.746E+008 days) Half-Life from Model Lake : 1.243E+011 hours (5.177E+009 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 5.86e-006 1.77 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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