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N-(3-Methoxyphenyl)-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide
CC(C)(C)c1ccc(cc1)OCC(=O)Nc2cccc(c2)OC
InChI=1S/C19H23NO3/c1-19(2,3)14-8-10-16(11-9-14)23-13-18(21)20-15-6-5-7-17(12-15)22-4/h5-12H,13H2,1-4H3,(H,20,21)
IJXGZCPZHQAREY-UHFFFAOYSA-N
CSID:619449, http://www.chemspider.com/Chemical-Structure.619449.html (accessed 22:52, Apr 25, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.62 (Adapted Stein & Brown method) Melting Pt (deg C): 194.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-009 (Modified Grain method) Subcooled liquid VP: 2.68E-007 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): 0.7856 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.341E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -8.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8884 Biowin2 (Non-Linear Model) : 0.9824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1240 (months ) Biowin4 (Primary Survey Model) : 3.6018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4813 Biowin6 (MITI Non-Linear Model): 0.2454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7657 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): 3.57E-005 Pa (2.68E-007 mm Hg) Log Koa (Koawin est ): 13.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.084 Octanol/air (Koa) model: 13.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.752 Mackay model : 0.87 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.3389 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3422 Log Koc: 3.534 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 = 3.011 (BCF = 1025) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 2.89E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.586E+007 hours (1.494E+006 days) Half-Life from Model Lake : 3.912E+008 hours (1.63E+007 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.000616 1.52 1000 Water 6.86 1.44e+003 1000 Soil 79.1 2.88e+003 1000 Sediment 14.1 1.3e+004 0 Persistence Time: 3.28e+003 hr
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