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5-[(6-Ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CCc1cc2c(s1)ncnc2Sc3nnc(s3)N
InChI=1S/C10H9N5S3/c1-2-5-3-6-7(16-5)12-4-13-8(6)17-10-15-14-9(11)18-10/h3-4H,2H2,1H3,(H2,11,14)
AUPONMVZYSWRCP-UHFFFAOYSA-N
CSID:2086089, http://www.chemspider.com/Chemical-Structure.2086089.html (accessed 05:52, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.12 (Adapted Stein & Brown method) Melting Pt (deg C): 212.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-010 (Modified Grain method) Subcooled liquid VP: 2.73E-008 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): 677 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.579E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -12.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4278 Biowin2 (Non-Linear Model) : 0.0748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3366 (weeks-months) Biowin4 (Primary Survey Model) : 3.2446 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3632 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1660 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): 3.64E-006 Pa (2.73E-008 mm Hg) Log Koa (Koawin est ): 14.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.824 Octanol/air (Koa) model: 36.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6668 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 374.5 Log Koc: 2.573 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 = 0.459 (BCF = 2.877) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 5.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.913E+011 hours (7.971E+009 days) Half-Life from Model Lake : 2.087E+012 hours (8.696E+010 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 2.8e-006 2.43 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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