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N-(2-Methyl-4-nitrophenyl)-4-(2-phenoxyethoxy)benzamide
Cc1cc(ccc1NC(=O)c2ccc(cc2)OCCOc3ccccc3)[N+](=O)[O-]
InChI=1S/C22H20N2O5/c1-16-15-18(24(26)27)9-12-21(16)23-22(25)17-7-10-20(11-8-17)29-14-13-28-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,23,25)
QIYDUYPDBJMNPU-UHFFFAOYSA-N
CSID:4134130, http://www.chemspider.com/Chemical-Structure.4134130.html (accessed 06:17, May 15, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.24 (Adapted Stein & Brown method) Melting Pt (deg C): 248.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-012 (Modified Grain method) Subcooled liquid VP: 2.88E-010 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): 0.06995 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0072821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.898E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -13.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9124 Biowin2 (Non-Linear Model) : 0.9889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9391 (months ) Biowin4 (Primary Survey Model) : 3.4692 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1131 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8366 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): 3.84E-008 Pa (2.88E-010 mm Hg) Log Koa (Koawin est ): 18.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.1 Octanol/air (Koa) model: 3.56E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1608 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.245 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.534E+004 Log Koc: 4.186 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 = 3.175 (BCF = 1498) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 1.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.408E+011 hours (2.67E+010 days) Half-Life from Model Lake : 6.99E+012 hours (2.913E+011 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 3.6e-005 4.49 1000 Water 6.04 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 19.7 1.3e+004 0 Persistence Time: 3.54e+003 hr
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