4-Hydroxy-3-nitrobenzoic acid C7H5NO5 structure

Flashcard maker : Lily Taylor

C7H5NO5 structure
Molecular Formula C7H5NO5
Average mass 183.118 Da
Density 1.6±0.1 g/cm3
Boiling Point 354.3±32.0 °C at 760 mmHg
Flash Point 162.5±13.6 °C
Molar Refractivity 41.6±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 84.1±3.0 dyne/cm
Molar Volume 112.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      184 °C TCI H0910
      182-184 °C Alfa Aesar
      230 °C Jean-Claude Bradley Open Melting Point Dataset 19203
      183 °C Jean-Claude Bradley Open Melting Point Dataset 5212
      182-184 °C Matrix Scientific
      182-184 °C Alfa Aesar A10562
      182-184 °C Matrix Scientific 007601
      184 °C Biosynth Q-200479
      183-186 °C (Literature) LabNetwork LN00008377
      183-186 °C Indofine
      [CS-590]
    • Experimental Flash Point:

      163 °C Biosynth Q-200479
    • Experimental Gravity:

      163 g/mL Biosynth Q-200479
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      184 °C TCI
      184 °C TCI H0910
  • Miscellaneous
    • Appearance:

      White powder Novochemy
      [NC-30707]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30707]
      26-37 Alfa Aesar A10562
      36/37/38 Alfa Aesar A10562
      36/37/38 Novochemy
      [NC-30707]
      GHS07 Biosynth Q-200479
      GHS07; GHS09 Novochemy
      [NC-30707]
      H315; H319; H335 Biosynth Q-200479
      H315-H319-H335 Alfa Aesar A10562
      H332; H403 Novochemy
      [NC-30707]
      IRRITANT Matrix Scientific 007601
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200479
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10562
      P301+P310; P337+P313 Novochemy
      [NC-30707]
      R52/53 Novochemy
      [NC-30707]
      Warning Alfa Aesar A10562
      Warning Biosynth Q-200479
      Warning Novochemy
      [NC-30707]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10562
      Xi Abblis Chemicals AB1008191
  • Gas Chromatography
    • Retention Index (Kovats):

      1766 (estimated with error: 89) NIST Spectra mainlib_236022, replib_133720

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

Density: 1.6±0.1 g/cm3
Boiling Point: 354.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 162.5±13.6 °C
Index of Refraction: 1.664
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.62
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 84.1±3.0 dyne/cm
Molar Volume: 112.2±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) = 1.79
 Log Kow (Exper. database match) = 1.85
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 359.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 146.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.29E-007 (Modified Grain method)
 MP (exp database): 229-231 deg C
 Subcooled liquid VP: 2.01E-005 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): 1399
 log Kow used: 1.85 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 163.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.41E-010 atm-m3/mole
 Group Method: 4.66E-014 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.222E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.85 (exp database)
 Log Kaw used: -8.239 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.089
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6480
 Biowin2 (Non-Linear Model) : 0.7740
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7692 (weeks )
 Biowin4 (Primary Survey Model) : 3.5226 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4456
 Biowin6 (MITI Non-Linear Model): 0.1335
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6820
 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): 0.00268 Pa (2.01E-005 mm Hg)
 Log Koa (Koawin est ): 10.089
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00112 
 Octanol/air (Koa) model: 0.00301 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0389 
 Mackay model : 0.0822 
 Octanol/air (Koa) model: 0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.2023 E-12 cm3/molecule-sec
 Half-Life = 4.857 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 58.282 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0605 (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: 1.85 (expkow database)

 Volatilization from Water:
 Henry LC: 1.41E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.619E+006 hours (2.341E+005 days)
 Half-Life from Model Lake : 6.13E+007 hours (2.554E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.13 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.03 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 0.00398 117 1000 
 Water 24.6 360 1000 
 Soil 75.4 720 1000 
 Sediment 0.0747 3.24e+003 0 
 Persistence Time: 692 hr




 

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