Try beta.chemspider
2-[(5-{2-[(3-Methoxyphenyl)amino]-2-oxoethyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
Cc1nnc(s1)NC(=O)CSc2nnc(n2c3ccccc3)CC(=O)Nc4cccc(c4)OC
InChI=1S/C22H21N7O3S2/c1-14-25-27-21(34-14)24-20(31)13-33-22-28-26-18(29(22)16-8-4-3-5-9-16)12-19(30)23-15-7-6-10-17(11-15)32-2/h3-11H,12-13H2,1-2H3,(H,23,30)(H,24,27,31)
YICKZZTWQGHGFA-UHFFFAOYSA-N
CSID:12938222, http://www.chemspider.com/Chemical-Structure.12938222.html (accessed 12:07, May 18, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 797.91 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.27E-020 (Modified Grain method) Subcooled liquid VP: 3.73E-016 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): 14.84 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.194E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -23.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3013 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8098 (months ) Biowin4 (Primary Survey Model) : 3.4885 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2042 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3095 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): 4.97E-014 Pa (3.73E-016 mm Hg) Log Koa (Koawin est ): 25.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E+007 Octanol/air (Koa) model: 1.6E+013 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 = 148.2541 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.866 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.487E+005 Log Koc: 5.396 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 = 0.843 (BCF = 6.972) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 3.76E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.466E+022 hours (1.444E+021 days) Half-Life from Model Lake : 3.782E+023 hours (1.576E+022 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 2.05e-009 1.73 1000 Water 23.2 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight