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2-[(4-Amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
COc1ccc(cc1)NC(=O)CSc2nnc(n2N)C3CCCCC3
InChI=1S/C17H23N5O2S/c1-24-14-9-7-13(8-10-14)19-15(23)11-25-17-21-20-16(22(17)18)12-5-3-2-4-6-12/h7-10,12H,2-6,11,18H2,1H3,(H,19,23)
USKFQPXNXQPLOS-UHFFFAOYSA-N
CSID:3016268, http://www.chemspider.com/Chemical-Structure.3016268.html (accessed 17:54, May 16, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.94 (Adapted Stein & Brown method) Melting Pt (deg C): 243.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-012 (Modified Grain method) Subcooled liquid VP: 5.66E-010 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): 30.04 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.863E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -16.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9722 Biowin2 (Non-Linear Model) : 0.9675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2132 (months ) Biowin4 (Primary Survey Model) : 3.5403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1302 Biowin6 (MITI Non-Linear Model): 0.0347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6705 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): 7.55E-008 Pa (5.66E-010 mm Hg) Log Koa (Koawin est ): 19.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.8 Octanol/air (Koa) model: 4.26E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.6429 E-12 cm3/molecule-sec Half-Life = 0.387 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.643 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.287E+004 Log Koc: 4.863 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 = 1.324 (BCF = 21.09) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 6.02E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.849E+015 hours (7.704E+013 days) Half-Life from Model Lake : 2.017E+016 hours (8.405E+014 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 8.49e-009 9.29 1000 Water 13.3 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 0.147 1.3e+004 0 Persistence Time: 2.47e+003 hr
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