Try beta.chemspider
2-[4-(Diphenylmethyl)-1-piperazinyl]pyrimidine
c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)c4ncccn4
InChI=1S/C21H22N4/c1-3-8-18(9-4-1)20(19-10-5-2-6-11-19)24-14-16-25(17-15-24)21-22-12-7-13-23-21/h1-13,20H,14-17H2
VDADREBHJMMWAG-UHFFFAOYSA-N
CSID:172251, http://www.chemspider.com/Chemical-Structure.172251.html (accessed 03:33, Jul 4, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.36 (Adapted Stein & Brown method) Melting Pt (deg C): 190.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-009 (Modified Grain method) Subcooled liquid VP: 4.3E-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): 38.53 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.754 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.960E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -7.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4359 Biowin2 (Non-Linear Model) : 0.0737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0034 (months ) Biowin4 (Primary Survey Model) : 2.8048 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2646 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5648 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): 5.73E-005 Pa (4.3E-007 mm Hg) Log Koa (Koawin est ): 11.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0523 Octanol/air (Koa) model: 0.153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.654 Mackay model : 0.807 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.3173 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.279E+004 Log Koc: 4.862 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 = 2.304 (BCF = 201.4) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 3.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.422E+006 hours (1.426E+005 days) Half-Life from Model Lake : 3.733E+007 hours (1.556E+006 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.00472 1.67 1000 Water 9.12 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.14 1.3e+004 0 Persistence Time: 2.7e+003 hr
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