Try beta.chemspider
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-2-{[5-(2-furyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CCc1nnc(s1)NC(=O)CSc2nnc(n2c3ccc(cc3)C)c4ccco4
InChI=1S/C19H18N6O2S2/c1-3-16-21-23-18(29-16)20-15(26)11-28-19-24-22-17(14-5-4-10-27-14)25(19)13-8-6-12(2)7-9-13/h4-10H,3,11H2,1-2H3,(H,20,23,26)
AQJUUUJPAMEJCW-UHFFFAOYSA-N
CSID:2418673, http://www.chemspider.com/Chemical-Structure.2418673.html (accessed 06:42, May 29, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.95 (Adapted Stein & Brown method) Melting Pt (deg C): 292.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.8E-016 (Modified Grain method) Subcooled liquid VP: 9.36E-013 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): 3.303 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.665E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -19.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8640 Biowin2 (Non-Linear Model) : 0.6895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0527 (months ) Biowin4 (Primary Survey Model) : 3.3008 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3370 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9469 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): 1.25E-010 Pa (9.36E-013 mm Hg) Log Koa (Koawin est ): 22.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+004 Octanol/air (Koa) model: 2.36E+010 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 = 82.0118 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.565 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.856E+005 Log Koc: 5.586 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 = 1.826 (BCF = 67.06) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 4.86E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.488E+018 hours (1.037E+017 days) Half-Life from Model Lake : 2.714E+019 hours (1.131E+018 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 4.91e-009 3.13 1000 Water 9.69 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.48 1.3e+004 0 Persistence Time: 2.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight