Try beta.chemspider
4-(2-Furylmethyl)-5-(4-morpholinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
c1cc(oc1)Cn2c(nnc2S)N3CCOCC3
InChI=1S/C11H14N4O2S/c18-11-13-12-10(14-3-6-16-7-4-14)15(11)8-9-2-1-5-17-9/h1-2,5H,3-4,6-8H2,(H,13,18)
CODKMDZDCCCUJI-UHFFFAOYSA-N
CSID:10824923, http://www.chemspider.com/Chemical-Structure.10824923.html (accessed 07:06, Jun 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.11 (Adapted Stein & Brown method) Melting Pt (deg C): 158.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.09E-007 (Modified Grain method) Subcooled liquid VP: 1.91E-005 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): 125.8 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.254E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -8.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.506 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0681 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3472 (weeks-months) Biowin4 (Primary Survey Model) : 3.1658 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1157 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2697 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): 0.00255 Pa (1.91E-005 mm Hg) Log Koa (Koawin est ): 11.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00118 Octanol/air (Koa) model: 0.0787 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0408 Mackay model : 0.0861 Octanol/air (Koa) model: 0.863 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.4894 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.727 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0635 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1086 Log Koc: 3.036 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 = 1.268 (BCF = 18.54) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 2.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.449E+007 hours (1.437E+006 days) Half-Life from Model Lake : 3.763E+008 hours (1.568E+007 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.000238 1.45 1000 Water 15.5 900 1000 Soil 84.4 1.8e+003 1000 Sediment 0.142 8.1e+003 0 Persistence Time: 1.67e+003 hr
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