Try beta.chemspider
- Double-bond stereo
2-({3-[(E)-2-(4-Fluorophenyl)vinyl]-1H-1,2,4-triazol-5-yl}sulfanyl)-1-(10H-phenothiazin-10-yl)ethanone
c1ccc2c(c1)N(c3ccccc3S2)C(=O)CSc4[nH]c(nn4)/C=C/c5ccc(cc5)F
InChI=1S/C24H17FN4OS2/c25-17-12-9-16(10-13-17)11-14-22-26-24(28-27-22)31-15-23(30)29-18-5-1-3-7-20(18)32-21-8-4-2-6-19(21)29/h1-14H,15H2,(H,26,27,28)/b14-11+
QWUMKOMDJCPMET-SDNWHVSQSA-N
CSID:11796818, http://www.chemspider.com/Chemical-Structure.11796818.html (accessed 10:16, Jul 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.36 (Adapted Stein & Brown method) Melting Pt (deg C): 291.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-015 (Modified Grain method) Subcooled liquid VP: 1.1E-012 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): 0.002459 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.933E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -14.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2817 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7745 (months ) Biowin4 (Primary Survey Model) : 3.1967 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4802 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4301 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): 1.47E-010 Pa (1.1E-012 mm Hg) Log Koa (Koawin est ): 19.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+004 Octanol/air (Koa) model: 7.11E+006 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 = 91.7600 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 99.3600 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.399 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.292 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 : 5.692E+007 Log Koc: 7.755 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 = 3.453 (BCF = 2836) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 2.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.07E+012 hours (2.529E+011 days) Half-Life from Model Lake : 6.622E+013 hours (2.759E+012 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.00113 1.23 1000 Water 4.6 1.44e+003 1000 Soil 63.6 2.88e+003 1000 Sediment 31.8 1.3e+004 0 Persistence Time: 3.98e+003 hr
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