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- Double-bond stereo
4-[(E)-(4-Hydroxy-3-methoxybenzylidene)amino]-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
COc1cc(ccc1O)/C=N/n2c(nnc2S)c3ccccc3
InChI=1S/C16H14N4O2S/c1-22-14-9-11(7-8-13(14)21)10-17-20-15(18-19-16(20)23)12-5-3-2-4-6-12/h2-10,21H,1H3,(H,19,23)/b17-10+
ULUUPBXLBTXAFU-LICLKQGHSA-N
CSID:17202870, http://www.chemspider.com/Chemical-Structure.17202870.html (accessed 14:21, Apr 24, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.54 (Adapted Stein & Brown method) Melting Pt (deg C): 210.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-011 (Modified Grain method) Subcooled liquid VP: 4.72E-009 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): 103.3 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 947.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.104E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -12.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9680 Biowin2 (Non-Linear Model) : 0.9654 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4982 (weeks-months) Biowin4 (Primary Survey Model) : 3.4986 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0570 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5031 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): 6.29E-007 Pa (4.72E-009 mm Hg) Log Koa (Koawin est ): 14.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77 Octanol/air (Koa) model: 217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.5190 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.091 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.473E+005 Log Koc: 5.928 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 = 1.031 (BCF = 10.74) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 4.92E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.15E+011 hours (8.958E+009 days) Half-Life from Model Lake : 2.345E+012 hours (9.772E+010 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 1.14e-005 6.18 1000 Water 19 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.54e+003 hr
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