Try beta.chemspider
2-[(5-{[(2-Chlorophenyl)amino]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-furylmethyl)acetamide
CCn1c(nnc1SCC(=O)NCc2ccco2)CNc3ccccc3Cl
InChI=1S/C18H20ClN5O2S/c1-2-24-16(11-20-15-8-4-3-7-14(15)19)22-23-18(24)27-12-17(25)21-10-13-6-5-9-26-13/h3-9,20H,2,10-12H2,1H3,(H,21,25)
JTICLEKYRRYKDQ-UHFFFAOYSA-N
CSID:977236, http://www.chemspider.com/Chemical-Structure.977236.html (accessed 09:42, May 9, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.73 (Adapted Stein & Brown method) Melting Pt (deg C): 247.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-012 (Modified Grain method) Subcooled liquid VP: 3.16E-010 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): 15.34 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 346.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.178E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -16.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3483 Biowin2 (Non-Linear Model) : 0.0182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9064 (months ) Biowin4 (Primary Survey Model) : 3.1938 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4749 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1222 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): 4.21E-008 Pa (3.16E-010 mm Hg) Log Koa (Koawin est ): 18.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.2 Octanol/air (Koa) model: 1.71E+006 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 = 137.7720 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.932 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 : 6.151E+005 Log Koc: 5.789 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 = 1.341 (BCF = 21.92) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.57E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.513E+014 hours (3.131E+013 days) Half-Life from Model Lake : 8.196E+015 hours (3.415E+014 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 4.03e-008 1.86 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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