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N-(2-Methyl-5-nitrophenyl)-2-[2-(2-methyl-2-propanyl)phenoxy]acetamide
Cc1ccc(cc1NC(=O)COc2ccccc2C(C)(C)C)[N+](=O)[O-]
InChI=1S/C19H22N2O4/c1-13-9-10-14(21(23)24)11-16(13)20-18(22)12-25-17-8-6-5-7-15(17)19(2,3)4/h5-11H,12H2,1-4H3,(H,20,22)
GQHZEMPWIBVHQH-UHFFFAOYSA-N
CSID:633937, http://www.chemspider.com/Chemical-Structure.633937.html (accessed 00:39, Apr 26, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.24 (Adapted Stein & Brown method) Melting Pt (deg C): 214.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-010 (Modified Grain method) Subcooled liquid VP: 2.14E-008 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): 0.09074 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.018E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -10.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4923 Biowin2 (Non-Linear Model) : 0.3616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8736 (months ) Biowin4 (Primary Survey Model) : 3.3059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0450 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3546 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): 2.85E-006 Pa (2.14E-008 mm Hg) Log Koa (Koawin est ): 15.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05 Octanol/air (Koa) model: 513 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.0385 E-12 cm3/molecule-sec Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.006 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9357 Log Koc: 3.971 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 = 3.348 (BCF = 2231) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.086E+008 hours (2.119E+007 days) Half-Life from Model Lake : 5.549E+009 hours (2.312E+008 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.000445 8.01 1000 Water 5.08 1.44e+003 1000 Soil 67.9 2.88e+003 1000 Sediment 27 1.3e+004 0 Persistence Time: 3.86e+003 hr
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