Try beta.chemspider
2-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cn1c(nn(c1=S)CN2CCC3(CC2)OCCO3)c4ccc(cc4)OC
InChI=1S/C18H24N4O3S/c1-20-16(14-3-5-15(23-2)6-4-14)19-22(17(20)26)13-21-9-7-18(8-10-21)24-11-12-25-18/h3-6H,7-13H2,1-2H3
LLLITWBJTAERML-UHFFFAOYSA-N
CSID:1053501, http://www.chemspider.com/Chemical-Structure.1053501.html (accessed 23:40, Jul 3, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.64 (Adapted Stein & Brown method) Melting Pt (deg C): 218.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-010 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 1.527 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.642 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 : 3.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.406E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -10.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1735 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7706 (months ) Biowin4 (Primary Survey Model) : 3.1262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1012 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7123 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): 1.65E-006 Pa (1.24E-008 mm Hg) Log Koa (Koawin est ): 14.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81 Octanol/air (Koa) model: 190 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 279.0535 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.597 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 202.3 Log Koc: 2.306 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 = 2.408 (BCF = 255.9) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 3.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.274E+009 hours (1.364E+008 days) Half-Life from Model Lake : 3.571E+010 hours (1.488E+009 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.000167 0.92 1000 Water 8.47 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.8 1.3e+004 0 Persistence Time: 2.92e+003 hr
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