Try beta.chemspider
N-(1,3-Benzodioxol-5-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
Cc1c(sc2c1c(ncn2)Nc3ccc4c(c3)OCO4)C
InChI=1S/C15H13N3O2S/c1-8-9(2)21-15-13(8)14(16-6-17-15)18-10-3-4-11-12(5-10)20-7-19-11/h3-6H,7H2,1-2H3,(H,16,17,18)
KUVGCRMUXJJCHC-UHFFFAOYSA-N
CSID:638835, http://www.chemspider.com/Chemical-Structure.638835.html (accessed 04:28, Apr 26, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.03 (Adapted Stein & Brown method) Melting Pt (deg C): 186.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method) Subcooled liquid VP: 6.53E-007 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): 79.98 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.501E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -9.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2141 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2357 (months ) Biowin4 (Primary Survey Model) : 3.1509 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2037 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1358 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): 8.71E-005 Pa (6.53E-007 mm Hg) Log Koa (Koawin est ): 12.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0345 Octanol/air (Koa) model: 0.741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.734 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 419.1375 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.374 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 167.1 Log Koc: 2.223 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 = 1.275 (BCF = 18.82) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 2.94E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.446E+008 hours (1.436E+007 days) Half-Life from Model Lake : 3.759E+009 hours (1.566E+008 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 4.48e-005 0.549 1000 Water 14 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 0.135 1.3e+004 0 Persistence Time: 2.41e+003 hr
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