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5-Chloro-N-(4-{[4-(dimethylamino)-6-methyl-2-pyrimidinyl]amino}phenyl)-2-methoxybenzamide
Cc1cc(nc(n1)Nc2ccc(cc2)NC(=O)c3cc(ccc3OC)Cl)N(C)C
InChI=1S/C21H22ClN5O2/c1-13-11-19(27(2)3)26-21(23-13)25-16-8-6-15(7-9-16)24-20(28)17-12-14(22)5-10-18(17)29-4/h5-12H,1-4H3,(H,24,28)(H,23,25,26)
JHHHSGYKBKIUBG-UHFFFAOYSA-N
CSID:21079951, http://www.chemspider.com/Chemical-Structure.21079951.html (accessed 01:39, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.64 (Adapted Stein & Brown method) Melting Pt (deg C): 251.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-013 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 0.6036 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.025E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -13.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3268 Biowin2 (Non-Linear Model) : 0.0302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5054 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9058 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3193 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6826 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): 2.63E-008 Pa (1.97E-010 mm Hg) Log Koa (Koawin est ): 18.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 114 Octanol/air (Koa) model: 3.03E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4952 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 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 : 1.427E+004 Log Koc: 4.154 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 = 2.574 (BCF = 375.2) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 3.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.376E+012 hours (1.407E+011 days) Half-Life from Model Lake : 3.683E+013 hours (1.534E+012 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 4.43e-006 1.26 1000 Water 3.82 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 3.13 3.89e+004 0 Persistence Time: 8.32e+003 hr
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