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2-({4-Methyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
Cc1ccccc1OCc2nnc(n2C)SCC(=O)Nc3nc(c(s3)C)c4ccccc4
InChI=1S/C23H23N5O2S2/c1-15-9-7-8-12-18(15)30-13-19-26-27-23(28(19)3)31-14-20(29)24-22-25-21(16(2)32-22)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3,(H,24,25,29)
CQKKNFRBIPRIFV-UHFFFAOYSA-N
CSID:1671592, http://www.chemspider.com/Chemical-Structure.1671592.html (accessed 16:43, Jul 7, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.93 (Adapted Stein & Brown method) Melting Pt (deg C): 295.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.75E-016 (Modified Grain method) Subcooled liquid VP: 6.9E-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): 0.01988 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14961 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.080E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -17.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1054 Biowin2 (Non-Linear Model) : 0.9865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9303 (months ) Biowin4 (Primary Survey Model) : 3.3264 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2001 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9989 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): 9.2E-011 Pa (6.9E-013 mm Hg) Log Koa (Koawin est ): 23.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E+004 Octanol/air (Koa) model: 9.23E+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 = 42.8175 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.998 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 : 4.344E+006 Log Koc: 6.638 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 = 3.606 (BCF = 4039) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 2.53E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.993E+016 hours (2.081E+015 days) Half-Life from Model Lake : 5.447E+017 hours (2.27E+016 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 2.19e-007 6 1000 Water 3.69 1.44e+003 1000 Soil 58.9 2.88e+003 1000 Sediment 37.4 1.3e+004 0 Persistence Time: 4.47e+003 hr
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