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N-[2-(2-Methoxyphenoxy)ethyl]-4-(2-methyl-2-propanyl)benzamide
CC(C)(C)c1ccc(cc1)C(=O)NCCOc2ccccc2OC
InChI=1S/C20H25NO3/c1-20(2,3)16-11-9-15(10-12-16)19(22)21-13-14-24-18-8-6-5-7-17(18)23-4/h5-12H,13-14H2,1-4H3,(H,21,22)
KMLWAHNRJMDIFK-UHFFFAOYSA-N
CSID:1661864, http://www.chemspider.com/Chemical-Structure.1661864.html (accessed 06:06, May 11, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.22 (Adapted Stein & Brown method) Melting Pt (deg C): 199.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 1.45 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.883E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -9.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8817 Biowin2 (Non-Linear Model) : 0.9786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0930 (months ) Biowin4 (Primary Survey Model) : 3.5816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4890 Biowin6 (MITI Non-Linear Model): 0.2500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7397 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): 1.83E-005 Pa (1.37E-007 mm Hg) Log Koa (Koawin est ): 14.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.164 Octanol/air (Koa) model: 36.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.856 Mackay model : 0.929 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.7593 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.208E+004 Log Koc: 4.082 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 = 2.696 (BCF = 496.3) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 4.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.481E+008 hours (1.034E+007 days) Half-Life from Model Lake : 2.707E+009 hours (1.128E+008 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.000181 5.16 1000 Water 7.87 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.3 1.3e+004 0 Persistence Time: 3.05e+003 hr
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