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N-(3,4-Dimethylphenyl)-2-{[2-(2-nitrophenoxy)propanoyl]amino}benzamide
Cc1ccc(cc1C)NC(=O)c2ccccc2NC(=O)C(C)Oc3ccccc3[N+](=O)[O-]
InChI=1S/C24H23N3O5/c1-15-12-13-18(14-16(15)2)25-24(29)19-8-4-5-9-20(19)26-23(28)17(3)32-22-11-7-6-10-21(22)27(30)31/h4-14,17H,1-3H3,(H,25,29)(H,26,28)
AFPMWZLHONEXAP-UHFFFAOYSA-N
CSID:4125348, http://www.chemspider.com/Chemical-Structure.4125348.html (accessed 23:07, 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) = 5.78 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): 0.008855 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0043932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.129E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -13.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8977 Biowin2 (Non-Linear Model) : 0.9581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7554 (months ) Biowin4 (Primary Survey Model) : 3.4649 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1935 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3744 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 ): 19.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4E+004 Octanol/air (Koa) model: 8.36E+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 = 63.4199 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.024 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 : 4.707E+004 Log Koc: 4.673 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 = 3.754 (BCF = 5678) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 4.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.815E+012 hours (1.173E+011 days) Half-Life from Model Lake : 3.071E+013 hours (1.28E+012 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.00334 4.05 1000 Water 3.07 1.44e+003 1000 Soil 53.6 2.88e+003 1000 Sediment 43.4 1.3e+004 0 Persistence Time: 4.71e+003 hr
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