Try beta.chemspider
1-[(5-{[2-(4-Cyclohexylphenyl)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-azepanone
CCn1c(nnc1SCC(=O)c2ccc(cc2)C3CCCCC3)CN4CCCCCC4=O
InChI=1S/C25H34N4O2S/c1-2-29-23(17-28-16-8-4-7-11-24(28)31)26-27-25(29)32-18-22(30)21-14-12-20(13-15-21)19-9-5-3-6-10-19/h12-15,19H,2-11,16-18H2,1H3
MFQJSKCWQFFAMT-UHFFFAOYSA-N
CSID:3979629, http://www.chemspider.com/Chemical-Structure.3979629.html (accessed 21:31, May 21, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.70 (Adapted Stein & Brown method) Melting Pt (deg C): 264.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.58E-014 (Modified Grain method) Subcooled liquid VP: 3.65E-011 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): 0.02012 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.551E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -13.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8028 Biowin2 (Non-Linear Model) : 0.3471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0429 (months ) Biowin4 (Primary Survey Model) : 3.3065 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1321 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8218 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): 4.87E-009 Pa (3.65E-011 mm Hg) Log Koa (Koawin est ): 19.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 616 Octanol/air (Koa) model: 1E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.5901 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.441 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.351E+006 Log Koc: 6.639 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 = 2.824 (BCF = 667.1) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 2.81E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.443E+012 hours (1.851E+011 days) Half-Life from Model Lake : 4.847E+013 hours (2.019E+012 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 3.7e-005 4.88 1000 Water 3.39 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 39.7 1.3e+004 0 Persistence Time: 4.62e+003 hr
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