2,4-Dinitrobenzoic acid C7H4N2O6 structure

Flashcard maker : Alicia Bennett

C7H4N2O6 structure
Molecular Formula C7H4N2O6
Average mass 212.117 Da
Density 1.7±0.1 g/cm3
Boiling Point 412.8±35.0 °C at 760 mmHg
Flash Point 187.3±14.4 °C
Molar Refractivity 46.3±0.3 cm3
Polarizability 18.3±0.5 10-24cm3
Surface Tension 84.0±3.0 dyne/cm
Molar Volume 125.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      176-180 °C (Literature) Indofine
      178-184 °C Alfa Aesar
      179-183 °C Merck Millipore 4653, 841366
      181 °C Jean-Claude Bradley Open Melting Point Dataset 1548
      182 °C Jean-Claude Bradley Open Melting Point Dataset 19280
      178-184 °C Alfa Aesar A14536
      176-180 °C (Literature) Indofine
    • Experimental LogP:

      1.49 Vitas-M STK317799
    • Experimental Solubility:

      dioxane: 50 mg/mL, clear Indofine
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A14536
      36/37/38 Alfa Aesar A14536
      H315-H319-H335 Alfa Aesar A14536
      Irritant SynQuest 4654-1-60
      P261-P305+P351+P338-P302+P352-P321-P405-P501a Alfa Aesar A14536
      Warning Alfa Aesar A14536
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14536
  • Gas Chromatography
    • Retention Index (Kovats):

      1941 (estimated with error: 89) NIST Spectra mainlib_229078, replib_301678

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 412.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 187.3±14.4 °C
Index of Refraction: 1.658
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 84.0±3.0 dyne/cm
Molar Volume: 125.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 380.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 147.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.76E-007 (Modified Grain method)
 MP (exp database): 182 deg C
 Subcooled liquid VP: 2.49E-005 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): 1554
 log Kow used: 1.17 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.82e+004 mg/L (25 deg C)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1898.4 mg/L
 Wat Sol (Exper. database match) = 18200.00

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.69E-012 atm-m3/mole
 Group Method: 3.15E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.035E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.17 (KowWin est)
 Log Kaw used: -10.161 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.331
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2133
 Biowin2 (Non-Linear Model) : 0.0693
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4791 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3327 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1075
 Biowin6 (MITI Non-Linear Model): 0.0037
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3872
 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): 0.00332 Pa (2.49E-005 mm Hg)
 Log Koa (Koawin est ): 11.331
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000904 
 Octanol/air (Koa) model: 0.0526 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0316 
 Mackay model : 0.0674 
 Octanol/air (Koa) model: 0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5283 E-12 cm3/molecule-sec
 Half-Life = 20.246 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.67
 Log Koc: 1.294 

 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: 1.17 (estimated)

 Volatilization from Water:
 Henry LC: 3.15E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.707E+008 hours (1.128E+007 days)
 Half-Life from Model Lake : 2.953E+009 hours (1.23E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 4.32e-005 486 1000 
 Water 38.5 900 1000 
 Soil 61.4 1.8e+003 1000 
 Sediment 0.0848 8.1e+003 0 
 Persistence Time: 1.09e+003 hr


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