4,4′-dinitrocarbanilide C13H10N4O5 structure

Flashcard maker : Daniel Thompson

Molecular Formula C13H10N4O5
Average mass 302.242 Da
Density 1.6±0.1 g/cm3
Boiling Point 414.8±30.0 °C at 760 mmHg
Flash Point 204.7±24.6 °C
Molar Refractivity 78.2±0.3 cm3
Polarizability 31.0±0.5 10-24cm3
Surface Tension 78.7±3.0 dyne/cm
Molar Volume 193.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      312 °C MolMall
      312 °C MolMall 513
      250 °C (Decomposes) LabNetwork LN00193425
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 094328
  • Gas Chromatography
    • Retention Index (Kovats):

      2856 (estimated with error: 83) NIST Spectra mainlib_286429

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

Density: 1.6±0.1 g/cm3
Boiling Point: 414.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.7±24.6 °C
Index of Refraction: 1.741
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 134.98
ACD/KOC (pH 5.5): 1165.32
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 134.97
ACD/KOC (pH 7.4): 1165.31
Polar Surface Area: 133 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 78.7±3.0 dyne/cm
Molar Volume: 193.5±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) = 3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 489.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): 207.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.97E-011 (Modified Grain method)
 MP (exp database): 312 dec deg C
 Subcooled liquid VP: 4.95E-008 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): 7.341
 log Kow used: 3.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.012429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.73E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.609E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.76 (KowWin est)
 Log Kaw used: -13.150 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.910
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0064
 Biowin2 (Non-Linear Model) : 0.0018
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1921 (months )
 Biowin4 (Primary Survey Model) : 3.1949 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4965
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3555
 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): 6.6E-006 Pa (4.95E-008 mm Hg)
 Log Koa (Koawin est ): 16.910
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.455 
 Octanol/air (Koa) model: 2E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.943 
 Mackay model : 0.973 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.6628 E-12 cm3/molecule-sec
 Half-Life = 1.003 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.037 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1654
 Log Koc: 3.219 

 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 = 2.195 (BCF = 156.5)
 log Kow used: 3.76 (estimated)

 Volatilization from Water:
 Henry LC: 1.73E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.884E+011 hours (2.452E+010 days)
 Half-Life from Model Lake : 6.419E+012 hours (2.674E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 20.42 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 20.18 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 3.87e-006 24.1 1000 
 Water 8.8 1.44e+003 1000 
 Soil 89.7 2.88e+003 1000 
 Sediment 1.46 1.3e+004 0 
 Persistence Time: 2.88e+003 hr


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