Try beta.chemspider
- Double-bond stereo
5-(2-Fluorophenyl)-4-{(E)-[(2E)-3-(2-furyl)-2-propen-1-ylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
c1ccc(c(c1)c2n[nH]c(=S)n2/N=C/C=C/c3ccco3)F
InChI=1S/C15H11FN4OS/c16-13-8-2-1-7-12(13)14-18-19-15(22)20(14)17-9-3-5-11-6-4-10-21-11/h1-10H,(H,19,22)/b5-3+,17-9+
UFXVIXBQKSDPRK-AHEHSYJASA-N
CSID:5277413, http://www.chemspider.com/Chemical-Structure.5277413.html (accessed 02:40, Jul 10, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.39 (Adapted Stein & Brown method) Melting Pt (deg C): 214.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-010 (Modified Grain method) Subcooled liquid VP: 2.25E-008 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): 1.107 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68798 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.145E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -6.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2121 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0976 (months ) Biowin4 (Primary Survey Model) : 3.4077 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1864 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1448 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): 3E-006 Pa (2.25E-008 mm Hg) Log Koa (Koawin est ): 11.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1 Octanol/air (Koa) model: 0.0575 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.822 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.3464 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 169.9464 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.791 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.31E+005 Log Koc: 5.117 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 = 2.871 (BCF = 743.5) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 4.55E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.281E+005 hours (9506 days) Half-Life from Model Lake : 2.489E+006 hours (1.037E+005 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.0258 1.14 1000 Water 10.9 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 14.8 1.3e+004 0 Persistence Time: 1.96e+003 hr
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