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N-(4-Chlorophenyl)-5-{[(4-chlorophenyl)amino]methyl}-6-methyl-2-phenyl-4-pyrimidinamine
Clc1ccc(cc1)Nc2nc(nc(c2CNc3ccc(Cl)cc3)C)c4ccccc4
InChI=1S/C24H20Cl2N4/c1-16-22(15-27-20-11-7-18(25)8-12-20)24(29-21-13-9-19(26)10-14-21)30-23(28-16)17-5-3-2-4-6-17/h2-14,27H,15H2,1H3,(H,28,29,30)
JKWHELITAJNHJU-UHFFFAOYSA-N
CSID:8541115, http://www.chemspider.com/Chemical-Structure.8541115.html (accessed 08:27, Apr 25, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.89 (Adapted Stein & Brown method) Melting Pt (deg C): 244.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-012 (Modified Grain method) Subcooled liquid VP: 5.04E-010 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): 0.02884 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053406 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.191E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -13.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1093 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5011 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6085 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7935 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9256 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): 6.72E-008 Pa (5.04E-010 mm Hg) Log Koa (Koawin est ): 18.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.6 Octanol/air (Koa) model: 1.54E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.9728 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.235E+006 Log Koc: 6.510 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 = 3.633 (BCF = 4293) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 1.66E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.359E+011 hours (3.066E+010 days) Half-Life from Model Lake : 8.028E+012 hours (3.345E+011 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 5.63e-006 1.58 1000 Water 1.74 4.32e+003 1000 Soil 67.8 8.64e+003 1000 Sediment 30.5 3.89e+004 0 Persistence Time: 1.16e+004 hr
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