Methyl 3-nitrobenzoate C8H7NO4 structure

Flashcard maker : Charles Clay

Molecular FormulaC8H7NO4
Average mass181.145 Da
Density1.3±0.1 g/cm3
Boiling Point284.7±13.0 °C at 760 mmHg
Flash Point136.8±21.8 °C
Molar Refractivity44.6±0.3 cm3
Polarizability17.7±0.5 10-24cm3
Surface Tension48.7±3.0 dyne/cm
Molar Volume139.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      78-80 °C SynQuest
      78 °C TCI N0157
      77-80 °C Alfa Aesar
      76-80 °C Oxford University Chemical Safety Data (No longer updated) More details
      80 °C Jean-Claude Bradley Open Melting Point Dataset 14304
      78 °C Jean-Claude Bradley Open Melting Point Dataset 15902, 23392
      79 °C Jean-Claude Bradley Open Melting Point Dataset 7573
      77-80 °C Alfa Aesar A15155
      78-80 °C SynQuest 62891, 4654-1-03
      78-80 °C LabNetwork LN00223064
      78-80 °C Indofine
      [CS-798]
    • Experimental Boiling Point:

      279 °C Alfa Aesar
      279 °C Oxford University Chemical Safety Data (No longer updated) More details
      279 °C Alfa Aesar A15155
      279 °C SynQuest 62891, 4654-1-03
      279 °C LabNetwork LN00223064
    • Experimental LogP:

      1.819 Vitas-M STK397386
    • Experimental Flash Point:

  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      78 °C TCI
      78 °C TCI N0157
  • Miscellaneous
    • Appearance:

      beige crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      White Solid Novochemy
      [NC-20966]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-20966]
      20/21/36/37/39 Novochemy
      [NC-20966]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15155
      GHS07; GHS09 Novochemy
      [NC-20966]
      H332; H403 Novochemy
      [NC-20966]
      P309+P311; P211; P242 Novochemy
      [NC-20966]
      R36/37/38 SynQuest 4654-1-03, 62891
      R52/53 Novochemy
      [NC-20966]
      S22,S24/25,S26,S36/37/39,S45 SynQuest 4654-1-03, 62891
      Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-20966]
  • Gas Chromatography
    • Retention Index (Kovats):

      1456 (estimated with error: 89) NIST Spectra mainlib_229984, replib_70757

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

Density: 1.3±0.1 g/cm3
Boiling Point: 284.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 136.8±21.8 °C
Index of Refraction: 1.554
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.75
ACD/KOC (pH 5.5): 261.74
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.75
ACD/KOC (pH 7.4): 261.74
Polar Surface Area: 72 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 139.2±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) = 1.65
 Log Kow (Exper. database match) = 1.89
 Exper. Ref: Sotomatsu,T et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): 71.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00159 (Modified Grain method)
 MP (exp database): 78 deg C
 BP (exp database): 279 @ 60 mm Hg deg C
 Subcooled liquid VP: 0.00506 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): 538.5
 log Kow used: 1.89 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1869.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.37E-007 atm-m3/mole
 Group Method: 1.51E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.038E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.89 (exp database)
 Log Kaw used: -5.252 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.142
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5304
 Biowin2 (Non-Linear Model) : 0.8816
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7695 (weeks )
 Biowin4 (Primary Survey Model) : 3.7070 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3627
 Biowin6 (MITI Non-Linear Model): 0.1033
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3326
 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): 0.675 Pa (0.00506 mm Hg)
 Log Koa (Koawin est ): 7.142
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.45E-006 
 Octanol/air (Koa) model: 3.4E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000161 
 Mackay model : 0.000356 
 Octanol/air (Koa) model: 0.000272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2959 E-12 cm3/molecule-sec
 Half-Life = 36.148 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 89.41
 Log Koc: 1.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.432E+000 L/mol-sec
 Kb Half-Life at pH 8: 5.604 days 
 Kb Half-Life at pH 7: 56.038 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.755 (BCF = 5.692)
 log Kow used: 1.89 (expkow database)

 Volatilization from Water:
 Henry LC: 1.51E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5220 hours (217.5 days)
 Half-Life from Model Lake : 5.706E+004 hours (2377 days)

 Removal In Wastewater Treatment:
 Total removal: 2.16 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.06 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.05 868 1000 
 Water 26.4 360 1000 
 Soil 71.5 720 1000 
 Sediment 0.0832 3.24e+003 0 
 Persistence Time: 595 hr




 

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