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3-Methyl-1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]-1H-pyrazol-5-amine
Cc1ccc(cc1)c2csc3c2c(ncn3)n4c(cc(n4)C)N
InChI=1S/C17H15N5S/c1-10-3-5-12(6-4-10)13-8-23-17-15(13)16(19-9-20-17)22-14(18)7-11(2)21-22/h3-9H,18H2,1-2H3
MRDDAXIADLDKAK-UHFFFAOYSA-N
CSID:588129, http://www.chemspider.com/Chemical-Structure.588129.html (accessed 08:32, May 14, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.33 (Adapted Stein & Brown method) Melting Pt (deg C): 224.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-011 (Modified Grain method) Subcooled liquid VP: 6.24E-009 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): 44.77 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 264.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.307E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -15.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4701 Biowin2 (Non-Linear Model) : 0.0905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2043 (months ) Biowin4 (Primary Survey Model) : 3.1386 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2613 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8533 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): 8.32E-007 Pa (6.24E-009 mm Hg) Log Koa (Koawin est ): 17.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61 Octanol/air (Koa) model: 2.43E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.5044 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6839 Log Koc: 3.835 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 = 1.385 (BCF = 24.26) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 1.27E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.265E+013 hours (3.444E+012 days) Half-Life from Model Lake : 9.016E+014 hours (3.757E+013 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 1.45e-008 1.08 1000 Water 12.6 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.164 1.3e+004 0 Persistence Time: 2.52e+003 hr
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