Try beta.chemspider
Ethyl 3-({[(4-amino-5-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-5-(4-chlorophenyl)-2-thiophenecarboxylate
CCOC(=O)c1c(cc(s1)c2ccc(cc2)Cl)NC(=O)CSc3nnc(n3N)C4CC4
InChI=1S/C20H20ClN5O3S2/c1-2-29-19(28)17-14(9-15(31-17)11-5-7-13(21)8-6-11)23-16(27)10-30-20-25-24-18(26(20)22)12-3-4-12/h5-9,12H,2-4,10,22H2,1H3,(H,23,27)
VLYHJTGINYGWBK-UHFFFAOYSA-N
CSID:1879917, http://www.chemspider.com/Chemical-Structure.1879917.html (accessed 10:18, Apr 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.91 (Adapted Stein & Brown method) Melting Pt (deg C): 300.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-016 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 0.7872 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.365E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -19.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7766 Biowin2 (Non-Linear Model) : 0.8254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9474 (months ) Biowin4 (Primary Survey Model) : 3.3586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0633 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7883 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): 4.69E-011 Pa (3.52E-013 mm Hg) Log Koa (Koawin est ): 22.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39E+004 Octanol/air (Koa) model: 2.23E+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 = 33.4402 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.838 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 : 4.775E+005 Log Koc: 5.679 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.095 (BCF = 124.4) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 1.15E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113E+018 hours (4.638E+016 days) Half-Life from Model Lake : 1.214E+019 hours (5.059E+017 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 3.16e-008 7.68 1000 Water 8.98 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.07 1.3e+004 0 Persistence Time: 2.85e+003 hr
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