3-Nitro-o-toluidine C7H8N2O2 structure

Flashcard maker : Maisie Clarke

C7H8N2O2 structure
Molecular Formula C7H8N2O2
Average mass 152.151 Da
Density 1.3±0.1 g/cm3
Boiling Point 304.7±22.0 °C at 760 mmHg
Flash Point 138.1±22.3 °C
Molar Refractivity 41.9±0.3 cm3
Polarizability 16.6±0.5 10-24cm3
Surface Tension 54.9±3.0 dyne/cm
Molar Volume 119.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      88-92 °C SynQuest
      90 °C TCI N0455
      88-91 °C Alfa Aesar
      87-89 °C Merck Millipore 2755, 818478
      92 °C Jean-Claude Bradley Open Melting Point Dataset 19324
      90 °C Jean-Claude Bradley Open Melting Point Dataset 2876
      88-91 °C Alfa Aesar A10347
      88-92 °C SynQuest 64569, 4755-1-X6
      87-91 °C Oakwood 024667
      91 °C LabNetwork LN00174668
    • Experimental Boiling Point:

      305 °C Alfa Aesar
      305 °C Alfa Aesar A10347
      305 °C SynQuest 64569, 4755-1-X6
      305 °C Oakwood 024667
      305 °C LabNetwork LN00174668
    • Experimental LogP:

      1.83 Vitas-M STL069425
    • Experimental Gravity:

      1.378 g/mL Alfa Aesar A10347
      1.378 g/mL SynQuest 4755-1-X6
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      90 °C TCI
      90 °C TCI N0455
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      23/24/25-33-51/53 Alfa Aesar A10347
      28-36/37-45-61 Alfa Aesar A10347
      6.1 Alfa Aesar A10347
      Danger Alfa Aesar A10347
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10347
      GHS07; GHS09 Novochemy
      H301-H311-H331-H373-H411 Alfa Aesar A10347
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 074329
      P280h-P273-P309-P310-P302+P352 Alfa Aesar A10347
      P309+P311; P211; P242 Novochemy
      R52/53 Novochemy
      Toxic SynQuest 4755-1-X6, 64569
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1501 (estimated with error: 83) NIST Spectra mainlib_291136, replib_231450

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

Density: 1.3±0.1 g/cm3
Boiling Point: 304.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 138.1±22.3 °C
Index of Refraction: 1.616
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.53
ACD/KOC (pH 5.5): 174.76
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.54
ACD/KOC (pH 7.4): 174.87
Polar Surface Area: 72 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 119.8±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) = -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 455.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 191.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.37E-011 (Modified Grain method)
 Subcooled liquid VP: 4.15E-009 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): 3.271e+005
 log Kow used: -0.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.29E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.541E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.76 (KowWin est)
 Log Kaw used: -16.029 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.269
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4955
 Biowin2 (Non-Linear Model) : 0.3785
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6509 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4499 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1556
 Biowin6 (MITI Non-Linear Model): 0.0998
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5375
 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): 5.53E-007 Pa (4.15E-009 mm Hg)
 Log Koa (Koawin est ): 15.269
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.42 
 Octanol/air (Koa) model: 456 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.995 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.3484 E-12 cm3/molecule-sec
 Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.528 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 373.3
 Log Koc: 2.572 

 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: -0.76 (estimated)

 Volatilization from Water:
 Henry LC: 2.29E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.164E+014 hours (1.318E+013 days)
 Half-Life from Model Lake : 3.452E+015 hours (1.438E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 8.8e-009 9.06 1000 
 Water 46.3 900 1000 
 Soil 53.6 1.8e+003 1000 
 Sediment 0.0891 8.1e+003 0 
 Persistence Time: 974 hr


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