Try beta.chemspider
N-(2,4-Dinitrophenyl)-2-pyridinamine
c1ccnc(c1)Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C11H8N4O4/c16-14(17)8-4-5-9(10(7-8)15(18)19)13-11-3-1-2-6-12-11/h1-7H,(H,12,13)
WJJCHEFTTVHORZ-UHFFFAOYSA-N
CSID:2111940, http://www.chemspider.com/Chemical-Structure.2111940.html (accessed 06:58, May 22, 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) = 0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.34 (Adapted Stein & Brown method) Melting Pt (deg C): 244.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-015 (Modified Grain method) Subcooled liquid VP: 1.45E-012 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): 7548 log Kow used: 0.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1428.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.750E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.51 (KowWin est) Log Kaw used: -21.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0702 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1032 (months ) Biowin4 (Primary Survey Model) : 3.2354 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3955 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1204 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): 1.93E-010 Pa (1.45E-012 mm Hg) Log Koa (Koawin est ): 22.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+004 Octanol/air (Koa) model: 3.28E+009 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 = 31.7259 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.046 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 : 1.097E+004 Log Koc: 4.040 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 = 0.500 (BCF = 3.162) log Kow used: 0.51 (estimated) Volatilization from Water: Henry LC: 5.92E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.598E+020 hours (6.66E+018 days) Half-Life from Model Lake : 1.744E+021 hours (7.266E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.71e-011 8.09 1000 Water 47.2 1.44e+003 1000 Soil 52.7 2.88e+003 1000 Sediment 0.0948 1.3e+004 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight