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4-Cyclohexyl-2-(4-morpholinylmethyl)-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
c1ccc(cc1)c2nn(c(=S)n2C3CCCCC3)CN4CCOCC4
InChI=1S/C19H26N4OS/c25-19-22(15-21-11-13-24-14-12-21)20-18(16-7-3-1-4-8-16)23(19)17-9-5-2-6-10-17/h1,3-4,7-8,17H,2,5-6,9-15H2
AHHHICCIBGRESJ-UHFFFAOYSA-N
CSID:4459074, http://www.chemspider.com/Chemical-Structure.4459074.html (accessed 02:05, Jul 4, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.71 (Adapted Stein & Brown method) Melting Pt (deg C): 215.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-010 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 0.2821 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.235 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.876E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -8.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3625 Biowin2 (Non-Linear Model) : 0.0375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1113 (months ) Biowin4 (Primary Survey Model) : 3.2431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0307 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3375 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): 2.48E-006 Pa (1.86E-008 mm Hg) Log Koa (Koawin est ): 13.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21 Octanol/air (Koa) model: 2.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 326.2574 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.604 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2345 Log Koc: 3.370 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 = 3.168 (BCF = 1473) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 2.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.737E+006 hours (1.974E+005 days) Half-Life from Model Lake : 5.168E+007 hours (2.153E+006 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.0128 0.787 1000 Water 8.17 1.44e+003 1000 Soil 65.8 2.88e+003 1000 Sediment 26 1.3e+004 0 Persistence Time: 2.42e+003 hr
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