Try beta.chemspider
3-[(4-Fluorobenzyl)sulfanyl]-4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazole
Cc1cccc(c1)c2nnc(n2C)SCc3ccc(cc3)F
InChI=1S/C17H16FN3S/c1-12-4-3-5-14(10-12)16-19-20-17(21(16)2)22-11-13-6-8-15(18)9-7-13/h3-10H,11H2,1-2H3
LAGVSRFNSMIDKF-UHFFFAOYSA-N
CSID:3604830, http://www.chemspider.com/Chemical-Structure.3604830.html (accessed 04:26, Jul 6, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.85 (Adapted Stein & Brown method) Melting Pt (deg C): 182.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-008 (Modified Grain method) Subcooled liquid VP: 1.1E-006 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): 0.4117 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.504E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -6.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1570 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0248 (months ) Biowin4 (Primary Survey Model) : 3.3405 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1509 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3860 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): 0.000147 Pa (1.1E-006 mm Hg) Log Koa (Koawin est ): 11.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0205 Octanol/air (Koa) model: 0.112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.425 Mackay model : 0.621 Octanol/air (Koa) model: 0.899 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.4758 E-12 cm3/molecule-sec Half-Life = 0.549 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.889E+006 Log Koc: 6.276 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 = 3.264 (BCF = 1835) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 7.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.366E+005 hours (5690 days) Half-Life from Model Lake : 1.49E+006 hours (6.208E+004 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.0412 13.2 1000 Water 5.98 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 25.2 1.3e+004 0 Persistence Time: 3.35e+003 hr
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