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2-{[4-Allyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
Cc1cccc(c1)c2nnc(n2CC=C)SCC(=O)c3ccccc3
InChI=1S/C20H19N3OS/c1-3-12-23-19(17-11-7-8-15(2)13-17)21-22-20(23)25-14-18(24)16-9-5-4-6-10-16/h3-11,13H,1,12,14H2,2H3
RKKSBWFDCSTZCH-UHFFFAOYSA-N
CSID:1678894, http://www.chemspider.com/Chemical-Structure.1678894.html (accessed 00:20, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.13 (Adapted Stein & Brown method) Melting Pt (deg C): 210.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-010 (Modified Grain method) Subcooled liquid VP: 3.64E-008 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): 0.3876 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.97098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.650E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -9.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7708 Biowin2 (Non-Linear Model) : 0.4924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3516 (weeks-months) Biowin4 (Primary Survey Model) : 3.2577 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0231 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7369 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): 4.85E-006 Pa (3.64E-008 mm Hg) Log Koa (Koawin est ): 14.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.618 Octanol/air (Koa) model: 36.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.5544 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.947 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): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.164E+005 Log Koc: 5.855 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 = 2.253 (BCF = 179.1) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.762E+007 hours (3.234E+006 days) Half-Life from Model Lake : 8.468E+008 hours (3.528E+007 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.00297 4.69 1000 Water 8.54 900 1000 Soil 74.7 1.8e+003 1000 Sediment 16.8 8.1e+003 0 Persistence Time: 2.17e+003 hr
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