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2-{2-[(4-Methyl-3-nitrophenyl)amino]-2-oxoethoxy}-N-(1-phenylethyl)benzamide
Cc1ccc(cc1[N+](=O)[O-])NC(=O)COc2ccccc2C(=O)NC(C)c3ccccc3
InChI=1S/C24H23N3O5/c1-16-12-13-19(14-21(16)27(30)31)26-23(28)15-32-22-11-7-6-10-20(22)24(29)25-17(2)18-8-4-3-5-9-18/h3-14,17H,15H2,1-2H3,(H,25,29)(H,26,28)
LBFCAZHRRLQEEU-UHFFFAOYSA-N
CSID:2196444, http://www.chemspider.com/Chemical-Structure.2196444.html (accessed 13:03, Apr 25, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.63 (Adapted Stein & Brown method) Melting Pt (deg C): 295.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-016 (Modified Grain method) Subcooled liquid VP: 6.61E-013 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): 0.02544 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.194 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.437E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -14.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9711 Biowin2 (Non-Linear Model) : 0.9873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8523 (months ) Biowin4 (Primary Survey Model) : 3.5383 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1364 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6550 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): 8.81E-011 Pa (6.61E-013 mm Hg) Log Koa (Koawin est ): 19.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4E+004 Octanol/air (Koa) model: 8.47E+006 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 = 43.5891 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.945 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 : 3.945E+004 Log Koc: 4.596 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 = 3.341 (BCF = 2193) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.674E+012 hours (4.031E+011 days) Half-Life from Model Lake : 1.055E+014 hours (4.397E+012 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.0013 5.89 1000 Water 5.14 1.44e+003 1000 Soil 68.1 2.88e+003 1000 Sediment 26.7 1.3e+004 0 Persistence Time: 3.83e+003 hr
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