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4-(2,4-Dimethylphenoxy)-N-(2-methoxyphenyl)butanamide
Cc1ccc(c(c1)C)OCCCC(=O)Nc2ccccc2OC
InChI=1S/C19H23NO3/c1-14-10-11-17(15(2)13-14)23-12-6-9-19(21)20-16-7-4-5-8-18(16)22-3/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,20,21)
ATGQVZBAOFJUAT-UHFFFAOYSA-N
CSID:1313824, http://www.chemspider.com/Chemical-Structure.1313824.html (accessed 19:30, Apr 24, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.21 (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): 4.464 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.829E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -9.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1817 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1864 (months ) Biowin4 (Primary Survey Model) : 3.6182 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5860 Biowin6 (MITI Non-Linear Model): 0.4434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7889 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 ): 13.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.164 Octanol/air (Koa) model: 15.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.856 Mackay model : 0.929 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.2840 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.966 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 : 4459 Log Koc: 3.649 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 = 2.330 (BCF = 213.9) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 3.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.057E+008 hours (1.274E+007 days) Half-Life from Model Lake : 3.335E+009 hours (1.39E+008 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.000151 3.93 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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