1-(5-Ethyl-2-hydroxy-4-{[6-methyl-6-(2H-tetrazol-5-yl)heptyl]oxy}phenyl)ethanone
CCc1cc(c(cc1OCCCCCC(C)(C)c2n[nH]nn2)O)C(=O)C
InChI=1S/C19H28N4O3/c1-5-14-11-15(13(2)24)16(25)12-17(14)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23)
WCGXJPFHTHQNJL-UHFFFAOYSA-N
CSID:108846, http://www.chemspider.com/Chemical-Structure.108846.html (accessed 16:44, Mar 28, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.05 (Adapted Stein & Brown method) Melting Pt (deg C): 221.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-012 (Modified Grain method) Subcooled liquid VP: 1.07E-009 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): 2.652 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 205.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.509E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -9.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7012 Biowin2 (Non-Linear Model) : 0.3654 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0914 (months ) Biowin4 (Primary Survey Model) : 3.2003 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2940 Biowin6 (MITI Non-Linear Model): 0.0761 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1323 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): 1.43E-007 Pa (1.07E-009 mm Hg) Log Koa (Koawin est ): 14.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21 Octanol/air (Koa) model: 28.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.9457 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.986E+005 Log Koc: 5.298 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 = 1.963 (BCF = 91.83) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 7.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.5E+008 hours (6.25E+006 days) Half-Life from Model Lake : 1.636E+009 hours (6.819E+007 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.0164 1.18 1000 Water 9.77 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 10.8 1.3e+004 0 Persistence Time: 2.27e+003 hr
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