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N-[4-(Benzoylamino)-2,5-dimethoxyphenyl]-2-methyl-3-nitrobenzamide
Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2cc(c(cc2OC)NC(=O)c3ccccc3)OC
InChI=1S/C23H21N3O6/c1-14-16(10-7-11-19(14)26(29)30)23(28)25-18-13-20(31-2)17(12-21(18)32-3)24-22(27)15-8-5-4-6-9-15/h4-13H,1-3H3,(H,24,27)(H,25,28)
QXUVHBGNZJRKEH-UHFFFAOYSA-N
CSID:3088680, http://www.chemspider.com/Chemical-Structure.3088680.html (accessed 05:58, Jul 9, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.07 (Adapted Stein & Brown method) Melting Pt (deg C): 299.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-016 (Modified Grain method) Subcooled liquid VP: 4.19E-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): 3.006 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.995E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -15.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1021 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7898 (months ) Biowin4 (Primary Survey Model) : 3.6126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0027 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4247 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): 5.59E-011 Pa (4.19E-013 mm Hg) Log Koa (Koawin est ): 18.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.37E+004 Octanol/air (Koa) model: 5.79E+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 = 66.1167 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.941 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 : 4900 Log Koc: 3.690 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 = 1.461 (BCF = 28.92) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 6.69E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.826E+014 hours (7.609E+012 days) Half-Life from Model Lake : 1.992E+015 hours (8.301E+013 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.000168 3.88 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.58e+003 hr
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