Try beta.chemspider
4-Allyl-3-[(3-fluorobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazole
C=CCn1c(nnc1SCc2cccc(c2)F)c3ccccc3
InChI=1S/C18H16FN3S/c1-2-11-22-17(15-8-4-3-5-9-15)20-21-18(22)23-13-14-7-6-10-16(19)12-14/h2-10,12H,1,11,13H2
VMDXFLHOCVRMJZ-UHFFFAOYSA-N
CSID:1537681, http://www.chemspider.com/Chemical-Structure.1537681.html (accessed 20:51, Jul 4, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.59 (Adapted Stein & Brown method) Melting Pt (deg C): 187.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-008 (Modified Grain method) Subcooled liquid VP: 5.97E-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): 0.1943 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26303 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.622E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -6.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0893 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0951 (months ) Biowin4 (Primary Survey Model) : 3.3966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1523 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0065 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): 7.96E-005 Pa (5.97E-007 mm Hg) Log Koa (Koawin est ): 11.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0377 Octanol/air (Koa) model: 0.187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.577 Mackay model : 0.751 Octanol/air (Koa) model: 0.937 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.0756 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.912 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.155E+006 Log Koc: 6.619 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 = 3.493 (BCF = 3115) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 9.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.17E+005 hours (4873 days) Half-Life from Model Lake : 1.276E+006 hours (5.317E+004 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.0357 4.64 1000 Water 4.99 1.44e+003 1000 Soil 56.2 2.88e+003 1000 Sediment 38.8 1.3e+004 0 Persistence Time: 3.4e+003 hr
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