Try beta.chemspider
- Double-bond stereo
2-(4-Ethyl-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridine
CCn1c(nnc1SC/C=C/c2ccccc2)c3ccccn3
InChI=1S/C18H18N4S/c1-2-22-17(16-12-6-7-13-19-16)20-21-18(22)23-14-8-11-15-9-4-3-5-10-15/h3-13H,2,14H2,1H3/b11-8+
CZBVDZATWDYNOA-DHZHZOJOSA-N
CSID:1379174, http://www.chemspider.com/Chemical-Structure.1379174.html (accessed 09:17, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.75 (Adapted Stein & Brown method) Melting Pt (deg C): 198.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-009 (Modified Grain method) Subcooled liquid VP: 1.49E-007 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): 1.381 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.728E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -9.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5676 Biowin2 (Non-Linear Model) : 0.1964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2945 (weeks-months) Biowin4 (Primary Survey Model) : 3.3687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0950 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6618 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): 1.99E-005 Pa (1.49E-007 mm Hg) Log Koa (Koawin est ): 13.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.151 Octanol/air (Koa) model: 23.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.845 Mackay model : 0.924 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.3624 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.9624 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.905 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.712 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): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.44E+005 Log Koc: 5.975 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 = 2.742 (BCF = 551.6) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 7.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.411E+008 hours (5.88E+006 days) Half-Life from Model Lake : 1.539E+009 hours (6.414E+007 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.00045 1.96 1000 Water 10.1 900 1000 Soil 82.8 1.8e+003 1000 Sediment 7.08 8.1e+003 0 Persistence Time: 1.97e+003 hr
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