Try beta.chemspider
5-Phenyl-3-{[3-(trifluoromethyl)benzyl]sulfanyl}-1H-1,2,4-triazole
c1ccc(cc1)c2[nH]nc(n2)SCc3cccc(c3)C(F)(F)F
InChI=1S/C16H12F3N3S/c17-16(18,19)13-8-4-5-11(9-13)10-23-15-20-14(21-22-15)12-6-2-1-3-7-12/h1-9H,10H2,(H,20,21,22)
BWDAHNGKVWJZLJ-UHFFFAOYSA-N
CSID:3146037, http://www.chemspider.com/Chemical-Structure.3146037.html (accessed 00:07, Apr 26, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.92 (Adapted Stein & Brown method) Melting Pt (deg C): 195.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-009 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 0.5858 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.862E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -7.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1956 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9671 (months ) Biowin4 (Primary Survey Model) : 3.0944 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2151 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1881 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): 3.12E-005 Pa (2.34E-007 mm Hg) Log Koa (Koawin est ): 11.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0962 Octanol/air (Koa) model: 0.165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.776 Mackay model : 0.885 Octanol/air (Koa) model: 0.93 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5057 E-12 cm3/molecule-sec Half-Life = 0.930 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.155 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.044E+006 Log Koc: 6.483 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 = 3.008 (BCF = 1018) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 2.4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.467E+005 hours (1.861E+004 days) Half-Life from Model Lake : 4.874E+006 hours (2.031E+005 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0451 22.3 1000 Water 7.18 1.44e+003 1000 Soil 78.1 2.88e+003 1000 Sediment 14.7 1.3e+004 0 Persistence Time: 3.09e+003 hr
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