Try beta.chemspider
N,2-Dimethyl-3,5-dinitrobenzamide
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NC
InChI=1S/C9H9N3O5/c1-5-7(9(13)10-2)3-6(11(14)15)4-8(5)12(16)17/h3-4H,1-2H3,(H,10,13)
GFLLZYNJUBWDLB-UHFFFAOYSA-N
CSID:2958420, http://www.chemspider.com/Chemical-Structure.2958420.html (accessed 00:05, Jul 6, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.90 (Adapted Stein & Brown method) Melting Pt (deg C): 179.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-008 (Modified Grain method) Subcooled liquid VP: 1.63E-006 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): 723.1 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.763E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -11.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2884 Biowin2 (Non-Linear Model) : 0.1056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2024 (months ) Biowin4 (Primary Survey Model) : 3.4228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1897 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8021 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): 0.000217 Pa (1.63E-006 mm Hg) Log Koa (Koawin est ): 12.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0138 Octanol/air (Koa) model: 1.77 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.333 Mackay model : 0.525 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2013 E-12 cm3/molecule-sec Half-Life = 1.725 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.698 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 168 Log Koc: 2.225 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 = 0.368 (BCF = 2.332) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 8.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084E+010 hours (4.518E+008 days) Half-Life from Model Lake : 1.183E+011 hours (4.929E+009 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.32e-006 41.4 1000 Water 36.9 1.44e+003 1000 Soil 63 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.43e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight