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4-Methyl-3-nitrobenzoic acid C8H7NO4 structure

Flashcard maker : Joseph Fraser

Molecular Formula C8H7NO4
Average mass 181.145 Da
Density 1.4±0.1 g/cm3
Boiling Point 351.4±30.0 °C at 760 mmHg
Flash Point 159.0±13.0 °C
Molar Refractivity 44.6±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 60.3±3.0 dyne/cm
Molar Volume 130.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      190 °C TCI M0950
      188-190 °C Alfa Aesar
      188-192 °C Merck Millipore 4877, 843050
      189 °C Jean-Claude Bradley Open Melting Point Dataset 5389
      188-190 °C Alfa Aesar A11650
      187-190 °C SynQuest 77887, 4754-1-19
      189 °C Biosynth M-4217
      187-190 °C (Literature) LabNetwork LN00007630
    • Experimental LogP:

      2.283 Vitas-M STK358776
    • Experimental Flash Point:

  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      190 °C TCI
      190 °C TCI M0950
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      [NC-01107]
    • Safety:

      20/21/22 Novochemy
      [NC-01107]
      20/21/36/37/39 Novochemy
      [NC-01107]
      26-37 Alfa Aesar A11650
      36/37/38 Alfa Aesar A11650
      GHS07; GHS09 Novochemy
      [NC-01107]
      H304; H403 Novochemy
      [NC-01107]
      H315-H319-H335 Alfa Aesar A11650
      Harmful/Irritant SynQuest 4754-1-19, 77887
      IRRITANT Matrix Scientific 074487
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11650
      P309+P311; P211; P242 Novochemy
      [NC-01107]
      R52/53 Novochemy
      [NC-01107]
      Warning Alfa Aesar A11650
      Warning Novochemy
      [NC-01107]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11650
  • Gas Chromatography
    • Retention Index (Kovats):

      1659 (estimated with error: 89) NIST Spectra mainlib_234995, replib_290669

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

Density: 1.4±0.1 g/cm3
Boiling Point: 351.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 159.0±13.0 °C
Index of Refraction: 1.601
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.20
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 130.1±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) = 2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 335.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 118.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.37E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000284 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): 270.9
 log Kow used: 2.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 265.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.72E-010 atm-m3/mole
 Group Method: 4.06E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.965E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.24 (KowWin est)
 Log Kaw used: -7.715 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.955
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5878
 Biowin2 (Non-Linear Model) : 0.7165
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6423 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4172 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4287
 Biowin6 (MITI Non-Linear Model): 0.1197
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2295
 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): 0.0379 Pa (0.000284 mm Hg)
 Log Koa (Koawin est ): 9.955
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.92E-005 
 Octanol/air (Koa) model: 0.00221 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00285 
 Mackay model : 0.0063 
 Octanol/air (Koa) model: 0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8916 E-12 cm3/molecule-sec
 Half-Life = 11.997 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00458 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 27.63
 Log Koc: 1.441 

 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: 2.24 (estimated)

 Volatilization from Water:
 Henry LC: 4.06E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.941E+006 hours (8.087E+004 days)
 Half-Life from Model Lake : 2.117E+007 hours (8.822E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.54 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.44 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 0.00361 288 1000 
 Water 19.1 900 1000 
 Soil 80.8 1.8e+003 1000 
 Sediment 0.102 8.1e+003 0 
 Persistence Time: 1.54e+003 hr




 

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