Try beta.chemspider
2-{[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CCn1c(nnc1SCc2nc(c3c(c(sc3n2)C)C)N)c4ccccc4
InChI=1S/C19H20N6S2/c1-4-25-17(13-8-6-5-7-9-13)23-24-19(25)26-10-14-21-16(20)15-11(2)12(3)27-18(15)22-14/h5-9H,4,10H2,1-3H3,(H2,20,21,22)
FQFJMNOLKLFDHR-UHFFFAOYSA-N
CSID:11142812, http://www.chemspider.com/Chemical-Structure.11142812.html (accessed 20:10, Jul 6, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.79 (Adapted Stein & Brown method) Melting Pt (deg C): 255.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-013 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.1657 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.165E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -14.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5624 Biowin2 (Non-Linear Model) : 0.1714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0602 (months ) Biowin4 (Primary Survey Model) : 3.0351 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5071 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5052 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): 1.61E-008 Pa (1.21E-010 mm Hg) Log Koa (Koawin est ): 19.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 186 Octanol/air (Koa) model: 6.5E+006 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 = 212.1458 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 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 : 4.103E+006 Log Koc: 6.613 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 = 3.166 (BCF = 1467) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 9.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.206E+013 hours (5.024E+011 days) Half-Life from Model Lake : 1.315E+014 hours (5.48E+012 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 4.78e-006 1.21 1000 Water 6.08 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 19.4 1.3e+004 0 Persistence Time: 3.53e+003 hr
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