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N-(2-Methyl-3-nitrophenyl)-2-(4-methylphenoxy)acetamide
Cc1ccc(cc1)OCC(=O)Nc2cccc(c2C)[N+](=O)[O-]
InChI=1S/C16H16N2O4/c1-11-6-8-13(9-7-11)22-10-16(19)17-14-4-3-5-15(12(14)2)18(20)21/h3-9H,10H2,1-2H3,(H,17,19)
OTMOUJIZCCZRQW-UHFFFAOYSA-N
CSID:588741, http://www.chemspider.com/Chemical-Structure.588741.html (accessed 09:40, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.03 (Adapted Stein & Brown method) Melting Pt (deg C): 203.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-009 (Modified Grain method) Subcooled liquid VP: 8.26E-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): 2.347 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.785E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -10.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7509 Biowin2 (Non-Linear Model) : 0.9113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1039 (months ) Biowin4 (Primary Survey Model) : 3.4516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1428 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1534 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): 1.1E-005 Pa (8.26E-008 mm Hg) Log Koa (Koawin est ): 14.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.272 Octanol/air (Koa) model: 52.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.2359 E-12 cm3/molecule-sec Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2124 Log Koc: 3.327 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 = 2.300 (BCF = 199.3) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 9.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+009 hours (4.651E+007 days) Half-Life from Model Lake : 1.218E+010 hours (5.074E+008 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 6.61e-005 7.96 1000 Water 8.62 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 2.02 1.3e+004 0 Persistence Time: 2.9e+003 hr
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