Try beta.chemspider
2-[(2,6-Dichloro-4-pyrimidinyl)amino]-6-methyl-3-pyridinethiol
Cc1ccc(c(n1)Nc2cc(nc(n2)Cl)Cl)S
InChI=1S/C10H8Cl2N4S/c1-5-2-3-6(17)9(13-5)15-8-4-7(11)14-10(12)16-8/h2-4,17H,1H3,(H,13,14,15,16)
XSRFCTOUTHFGIL-UHFFFAOYSA-N
CSID:2327577, http://www.chemspider.com/Chemical-Structure.2327577.html (accessed 14:37, May 21, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.84 (Adapted Stein & Brown method) Melting Pt (deg C): 163.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-007 (Modified Grain method) Subcooled liquid VP: 1.05E-005 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): 42.31 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.492E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -9.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0877 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7274 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2549 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2633 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): 0.0014 Pa (1.05E-005 mm Hg) Log Koa (Koawin est ): 12.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00214 Octanol/air (Koa) model: 2.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0718 Mackay model : 0.146 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.8595 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1437 Log Koc: 3.157 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 = 1.588 (BCF = 38.69) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 2.76E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.595E+008 hours (1.498E+007 days) Half-Life from Model Lake : 3.922E+009 hours (1.634E+008 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 6.46e-006 5.36 1000 Water 7.05 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 0.184 3.89e+004 0 Persistence Time: 6.4e+003 hr
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