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6-Ethyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
CCc1cc2c(s1)[nH]c(=S)n(c2=O)Cc3cnn(c3)CC
InChI=1S/C14H16N4OS2/c1-3-10-5-11-12(21-10)16-14(20)18(13(11)19)8-9-6-15-17(4-2)7-9/h5-7H,3-4,8H2,1-2H3,(H,16,20)
DNGLKLICYFAIRF-UHFFFAOYSA-N
CSID:2516220, http://www.chemspider.com/Chemical-Structure.2516220.html (accessed 03:31, Jun 1, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.26 (Adapted Stein & Brown method) Melting Pt (deg C): 227.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-011 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 52.61 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.388E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -8.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0153 Biowin2 (Non-Linear Model) : 0.9790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3826 (weeks-months) Biowin4 (Primary Survey Model) : 3.7963 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0787 Biowin6 (MITI Non-Linear Model): 0.0196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6786 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): 5.87E-007 Pa (4.4E-009 mm Hg) Log Koa (Koawin est ): 11.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11 Octanol/air (Koa) model: 0.0371 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.748 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.6865 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.662 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 458.5 Log Koc: 2.661 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 = 1.327 (BCF = 21.22) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 6.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.517E+007 hours (6.32E+005 days) Half-Life from Model Lake : 1.655E+008 hours (6.894E+006 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 0.0335 0.914 1000 Water 20.1 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.21 8.1e+003 0 Persistence Time: 1.09e+003 hr
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