Try beta.chemspider
1-Allyl-3-[(4-chlorobenzyl)sulfanyl]-5-phenyl-1H-1,2,4-triazole
C=CCn1c(nc(n1)SCc2ccc(cc2)Cl)c3ccccc3
InChI=1S/C18H16ClN3S/c1-2-12-22-17(15-6-4-3-5-7-15)20-18(21-22)23-13-14-8-10-16(19)11-9-14/h2-11H,1,12-13H2
WXRDBJMQYLBOAV-UHFFFAOYSA-N
CSID:12216685, http://www.chemspider.com/Chemical-Structure.12216685.html (accessed 02:06, Jul 7, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.96 (Adapted Stein & Brown method) Melting Pt (deg C): 197.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-009 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 0.06471 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.064679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.856E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -6.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5305 Biowin2 (Non-Linear Model) : 0.1128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2591 (weeks-months) Biowin4 (Primary Survey Model) : 3.1941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2125 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4088 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): 2.33E-005 Pa (1.75E-007 mm Hg) Log Koa (Koawin est ): 12.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.129 Octanol/air (Koa) model: 0.813 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.823 Mackay model : 0.911 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.6776 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.235 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): 0.867 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.071E+006 Log Koc: 6.610 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 = 3.835 (BCF = 6845) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 5.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.889E+005 hours (7872 days) Half-Life from Model Lake : 2.061E+006 hours (8.588E+004 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.0545 5.05 1000 Water 4.2 900 1000 Soil 43.1 1.8e+003 1000 Sediment 52.7 8.1e+003 0 Persistence Time: 2.66e+003 hr
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