Try beta.chemspider
2,4,6-Triphenylpyrimidine
c1ccc(cc1)c2cc(nc(n2)c3ccccc3)c4ccccc4
InChI=1S/C22H16N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)24-22(23-20)19-14-8-3-9-15-19/h1-16H
SZKWMQWGJPCXOF-UHFFFAOYSA-N
CSID:1013239, http://www.chemspider.com/Chemical-Structure.1013239.html (accessed 23:34, Jun 13, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.08 (Adapted Stein & Brown method) Melting Pt (deg C): 206.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-010 (Modified Grain method) Subcooled liquid VP: 4.35E-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): 0.373 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-009 atm-m3/mole Group Method: 3.38E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.635E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -7.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9850 Biowin2 (Non-Linear Model) : 0.9825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5837 (weeks-months) Biowin4 (Primary Survey Model) : 3.4175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0738 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0363 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): 5.8E-006 Pa (4.35E-008 mm Hg) Log Koa (Koawin est ): 12.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.517 Octanol/air (Koa) model: 0.773 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3679 E-12 cm3/molecule-sec Half-Life = 0.941 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.291 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.667E+005 Log Koc: 5.985 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 = 3.329 (BCF = 2132) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 1.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.789E+005 hours (3.245E+004 days) Half-Life from Model Lake : 8.497E+006 hours (3.541E+005 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.113 22.6 1000 Water 7.53 900 1000 Soil 64.3 1.8e+003 1000 Sediment 28.1 8.1e+003 0 Persistence Time: 2.19e+003 hr
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