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6-Phenyl-2-(4-phenyl-1-piperazinyl)-4-pyrimidinecarbonitrile
c1ccc(cc1)c2cc(nc(n2)N3CCN(CC3)c4ccccc4)C#N
InChI=1S/C21H19N5/c22-16-18-15-20(17-7-3-1-4-8-17)24-21(23-18)26-13-11-25(12-14-26)19-9-5-2-6-10-19/h1-10,15H,11-14H2
CWJTZDROHVYLNO-UHFFFAOYSA-N
CSID:804462, http://www.chemspider.com/Chemical-Structure.804462.html (accessed 17:45, May 23, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.62 (Adapted Stein & Brown method) Melting Pt (deg C): 216.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-010 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 1.448 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.654E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -8.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7377 Biowin2 (Non-Linear Model) : 0.8762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8967 (months ) Biowin4 (Primary Survey Model) : 2.7237 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2323 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4070 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): 2.21E-006 Pa (1.66E-008 mm Hg) Log Koa (Koawin est ): 12.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36 Octanol/air (Koa) model: 0.723 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.7179 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.656 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.052E+004 Log Koc: 4.485 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 = 2.382 (BCF = 240.8) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 8.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.302E+007 hours (5.424E+005 days) Half-Life from Model Lake : 1.42E+008 hours (5.917E+006 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.0159 1.31 1000 Water 10.6 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 3.19 1.3e+004 0 Persistence Time: 2.21e+003 hr
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