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- Double-bond stereo
Ethyl 5-amino-4-cyano-3-[({3-[(E)-2-(4-fluorophenyl)vinyl]-1H-1,2,4-triazol-5-yl}sulfanyl)methyl]-2-thiophenecarboxylate
CCOC(=O)c1c(c(c(s1)N)C#N)CSc2[nH]c(nn2)/C=C/c3ccc(cc3)F
InChI=1S/C19H16FN5O2S2/c1-2-27-18(26)16-14(13(9-21)17(22)29-16)10-28-19-23-15(24-25-19)8-5-11-3-6-12(20)7-4-11/h3-8H,2,10,22H2,1H3,(H,23,24,25)/b8-5+
ZMGVQYQCDQNAQS-VMPITWQZSA-N
CSID:11784183, http://www.chemspider.com/Chemical-Structure.11784183.html (accessed 14:49, Jul 6, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.60 (Adapted Stein & Brown method) Melting Pt (deg C): 271.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-014 (Modified Grain method) Subcooled liquid VP: 1.58E-011 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): 0.3131 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.559E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -16.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0195 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7660 (months ) Biowin4 (Primary Survey Model) : 3.2969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2511 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1404 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): 2.11E-009 Pa (1.58E-011 mm Hg) Log Koa (Koawin est ): 20.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+003 Octanol/air (Koa) model: 5.55E+007 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 = 93.3227 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.9227 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.375 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.272 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.842E+005 Log Koc: 5.265 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 = 2.493 (BCF = 311.3) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.53E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.93E+014 hours (3.304E+013 days) Half-Life from Model Lake : 8.651E+015 hours (3.605E+014 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 7.55e-007 1.22 1000 Water 8.29 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.58 1.3e+004 0 Persistence Time: 2.96e+003 hr
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