Try beta.chemspider
2,4-Bis(4-chlorophenyl)-6-methylpyrimidine
Clc1ccc(cc1)c2cc(C)nc(n2)c3ccc(Cl)cc3
InChI=1S/C17H12Cl2N2/c1-11-10-16(12-2-6-14(18)7-3-12)21-17(20-11)13-4-8-15(19)9-5-13/h2-10H,1H3
KBHWQVUXHZYEQI-UHFFFAOYSA-N
CSID:10568049, http://www.chemspider.com/Chemical-Structure.10568049.html (accessed 17:16, Aug 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.83 (Adapted Stein & Brown method) Melting Pt (deg C): 184.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-008 (Modified Grain method) Subcooled liquid VP: 7.4E-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): 0.295 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-008 atm-m3/mole Group Method: 4.25E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.278E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -6.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2873 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0146 (months ) Biowin4 (Primary Survey Model) : 2.9938 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0978 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1991 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): 9.87E-005 Pa (7.4E-007 mm Hg) Log Koa (Koawin est ): 11.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0304 Octanol/air (Koa) model: 0.115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.523 Mackay model : 0.709 Octanol/air (Koa) model: 0.902 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0977 E-12 cm3/molecule-sec Half-Life = 3.453 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.087E+005 Log Koc: 5.036 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 = 3.384 (BCF = 2424) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 1.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.995E+004 hours (4165 days) Half-Life from Model Lake : 1.091E+006 hours (4.544E+004 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.0672 82.9 1000 Water 5.08 1.44e+003 1000 Soil 65.6 2.88e+003 1000 Sediment 29.3 1.3e+004 0 Persistence Time: 3.75e+003 hr
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