4-Nitrophthalimide C8H4N2O4 structure – Flashcards

Flashcard maker : Jessica Forbes

Molecular Formula C8H4N2O4
Average mass 192.128 Da
Density 1.6±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 44.0±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 72.3±3.0 dyne/cm
Molar Volume 119.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      202 °C TCI N0247
      200-204 °C Alfa Aesar
      180-182 °C Oxford University Chemical Safety Data (No longer updated) More details
      198 °C MolMall
      198 °C Jean-Claude Bradley Open Melting Point Dataset 12984
      181 °C Jean-Claude Bradley Open Melting Point Dataset 15525
      201 °C Jean-Claude Bradley Open Melting Point Dataset 20988
      202 °C Jean-Claude Bradley Open Melting Point Dataset 5507
      200-204 °C Alfa Aesar A12040
      197 °C Biosynth W-100375
      198 °C MolMall 449
      206 °C LabNetwork LN00185955
    • Experimental Flash Point:

  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      202 °C TCI
      202 °C TCI N0247
  • Miscellaneous
    • Appearance:

      yellow powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with moisture, water, strong oxidising agents,strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A12040
      36/37/38 Alfa Aesar A12040
      GHS07 Biosynth W-100375
      H315; H319; H335 Biosynth W-100375
      H315-H319-H335 Alfa Aesar A12040
      IRRITANT Matrix Scientific 089096
      Irritant SynQuest 4H54-1-1B
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth W-100375
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12040
      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12040
      Warning Biosynth W-100375
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12040
  • Gas Chromatography
    • Retention Index (Kovats):

      1777 (estimated with error: 89) NIST Spectra mainlib_231759, replib_290565, replib_76468

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 63.32
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 45.52
Polar Surface Area: 92 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 119.4±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) = 1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 480.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 203.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.2E-009 (Modified Grain method)
 MP (exp database): 201 deg C
 Subcooled liquid VP: 8.68E-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): 2179
 log Kow used: 1.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.03E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.392E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.12 (KowWin est)
 Log Kaw used: -8.783 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.903
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3510
 Biowin2 (Non-Linear Model) : 0.0972
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6050 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4622 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0224
 Biowin6 (MITI Non-Linear Model): 0.0063
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3357
 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): 1.16E-005 Pa (8.68E-008 mm Hg)
 Log Koa (Koawin est ): 9.903
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.259 
 Octanol/air (Koa) model: 0.00196 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.904 
 Mackay model : 0.954 
 Octanol/air (Koa) model: 0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.5936 E-12 cm3/molecule-sec
 Half-Life = 1.912 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.946 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 12.5
 Log Koc: 1.097 

 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 = 0.159 (BCF = 1.442)
 log Kow used: 1.12 (estimated)

 Volatilization from Water:
 Henry LC: 4.03E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.014E+007 hours (8.391E+005 days)
 Half-Life from Model Lake : 2.197E+008 hours (9.153E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 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 0.00703 45.9 1000 
 Water 39.2 900 1000 
 Soil 60.7 1.8e+003 1000 
 Sediment 0.0851 8.1e+003 0 
 Persistence Time: 1.08e+003 hr


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