Try beta.chemspider
5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydro-2-furanylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cc1ccnn1Cc2nnc(n2CC3CCCO3)S
InChI=1S/C12H17N5OS/c1-9-4-5-13-17(9)8-11-14-15-12(19)16(11)7-10-3-2-6-18-10/h4-5,10H,2-3,6-8H2,1H3,(H,15,19)
XMXDCGWZFFRMEY-UHFFFAOYSA-N
CSID:12530063, http://www.chemspider.com/Chemical-Structure.12530063.html (accessed 05:04, May 13, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.61 (Adapted Stein & Brown method) Melting Pt (deg C): 168.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-007 (Modified Grain method) Subcooled liquid VP: 5.74E-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): 410.3 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4725.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.675E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -9.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3219 Biowin2 (Non-Linear Model) : 0.0217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4983 (weeks-months) Biowin4 (Primary Survey Model) : 3.3664 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0058 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2857 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): 0.000765 Pa (5.74E-006 mm Hg) Log Koa (Koawin est ): 11.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00392 Octanol/air (Koa) model: 0.0711 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.124 Mackay model : 0.239 Octanol/air (Koa) model: 0.851 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.7214 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.109 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2022 Log Koc: 3.306 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 = 0.738 (BCF = 5.476) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 6.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.563E+008 hours (6.513E+006 days) Half-Life from Model Lake : 1.705E+009 hours (7.106E+007 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 7.44e-005 2.22 1000 Water 25.5 900 1000 Soil 74.4 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.35e+003 hr
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