Try beta.chemspider
2-[4-(4-Biphenylylmethyl)-1-piperazinyl]pyrimidine
c1ccc(cc1)c2ccc(cc2)CN3CCN(CC3)c4ncccn4
InChI=1S/C21H22N4/c1-2-5-19(6-3-1)20-9-7-18(8-10-20)17-24-13-15-25(16-14-24)21-22-11-4-12-23-21/h1-12H,13-17H2
XQGAXJSGYIKDFT-UHFFFAOYSA-N
CSID:668622, http://www.chemspider.com/Chemical-Structure.668622.html (accessed 02:04, Jul 2, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.43 (Adapted Stein & Brown method) Melting Pt (deg C): 200.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-009 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 29.86 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.650E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -7.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3078 Biowin2 (Non-Linear Model) : 0.0130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9814 (months ) Biowin4 (Primary Survey Model) : 2.7999 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3187 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7280 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): 1.71E-005 Pa (1.28E-007 mm Hg) Log Koa (Koawin est ): 11.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.176 Octanol/air (Koa) model: 0.217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.864 Mackay model : 0.934 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.2238 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.902 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.985E+004 Log Koc: 4.844 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 = 2.404 (BCF = 253.4) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 2.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.596E+006 hours (1.498E+005 days) Half-Life from Model Lake : 3.922E+007 hours (1.634E+006 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.0107 1.81 1000 Water 9.5 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 3.06 1.3e+004 0 Persistence Time: 2.53e+003 hr
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