Try beta.chemspider
- Double-bond stereo
4-Cyclopropyl-3-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-5-(2-thienyl)-4H-1,2,4-triazole
n2nc(c1sccc1)n(c2SC\C=C\c3ccccc3)C4CC4
InChI=1S/C18H17N3S2/c1-2-6-14(7-3-1)8-4-13-23-18-20-19-17(16-9-5-12-22-16)21(18)15-10-11-15/h1-9,12,15H,10-11,13H2/b8-4+
QADUWZGSTXFEEU-XBXARRHUSA-N
CSID:7170733, http://www.chemspider.com/Chemical-Structure.7170733.html (accessed 20:42, Jul 5, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.61 (Adapted Stein & Brown method) Melting Pt (deg C): 205.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-010 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 0.08247 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.474E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -7.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7140 Biowin2 (Non-Linear Model) : 0.4968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4710 (weeks-months) Biowin4 (Primary Survey Model) : 3.3628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1184 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0308 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): 8.95E-006 Pa (6.71E-008 mm Hg) Log Koa (Koawin est ): 12.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.335 Octanol/air (Koa) model: 2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.2895 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 89.8895 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.428 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] Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.936E+006 Log Koc: 6.693 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 = 3.753 (BCF = 5666) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 1.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.96E+005 hours (2.483E+004 days) Half-Life from Model Lake : 6.502E+006 hours (2.709E+005 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.0278 1.76 1000 Water 4.96 900 1000 Soil 42.8 1.8e+003 1000 Sediment 52.2 8.1e+003 0 Persistence Time: 2.38e+003 hr
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