3-Hydroxypicolinic acid C6H5NO3 structure

Flashcard maker : Aiden Simmons

C6H5NO3 structure
Molecular Formula C6H5NO3
Average mass 139.109 Da
Density 1.5±0.1 g/cm3
Boiling Point 451.1±30.0 °C at 760 mmHg
Flash Point 226.6±24.6 °C
Molar Refractivity 33.2±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 78.4±3.0 dyne/cm
Molar Volume 93.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      213-219 °C (Decomposes) SynQuest
      204 °C TCI H0787
      214 °C (Decomposes) Alfa Aesar
      213-218 °C Manchester Organics F16087
      213-218 °C Matrix Scientific
      214 °C (Decomposes) Alfa Aesar L07489
      213-218 °C Matrix Scientific 011218
      213-219 °C (Decomposes) SynQuest 62283, 4H56-1-6M
      213-218 °C Oakwood
      [046828]
      213-218 °C LabNetwork LN00007708
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      204 °C TCI
      204 °C TCI H0787
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      [NC-04121]
    • Safety:

      20/21/22 Novochemy
      [NC-04121]
      20/21/36/37/39 Novochemy
      [NC-04121]
      26-37 Alfa Aesar L07489
      36/37/38 Alfa Aesar L07489
      GHS07 Biosynth W-104023
      GHS07; GHS09 Novochemy
      [NC-04121]
      H315; H319; H335 Biosynth W-104023
      H315-H319-H335 Alfa Aesar L07489
      H332; H403 Novochemy
      [NC-04121]
      IRRITANT Alfa Aesar L07489
      IRRITANT Matrix Scientific 011218
      Irritant/Store under Argon SynQuest 4H56-1-6M, 62283
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-04121]
      P261; P305+P351+P338 Biosynth W-104023
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L07489
      R36/37/38 SynQuest 4H56-1-6M, 62283
      R52/53 Novochemy
      [NC-04121]
      S3/7,S6,S22,S24/25,S26,S36/37/39,S45 SynQuest 4H56-1-6M, 62283
      Warning Alfa Aesar L07489
      Warning Biosynth W-104023
      Warning Novochemy
      [NC-04121]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L07489
      Xi Abblis Chemicals AB1005333
  • Gas Chromatography
    • Retention Index (Kovats):

      1364 (estimated with error: 89) NIST Spectra mainlib_341156, replib_237913

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

Density: 1.5±0.1 g/cm3
Boiling Point: 451.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 226.6±24.6 °C
Index of Refraction: 1.626
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 78.4±3.0 dyne/cm
Molar Volume: 93.6±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) = 1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 304.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): 102.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.68E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000494 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): 1.058e+004
 log Kow used: 1.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.86E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.502E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.06 (KowWin est)
 Log Kaw used: -9.119 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.179
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8194
 Biowin2 (Non-Linear Model) : 0.9386
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8218 (weeks )
 Biowin4 (Primary Survey Model) : 3.6757 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7306
 Biowin6 (MITI Non-Linear Model): 0.7931
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.5372
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0659 Pa (0.000494 mm Hg)
 Log Koa (Koawin est ): 10.179
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.55E-005 
 Octanol/air (Koa) model: 0.00371 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00164 
 Mackay model : 0.00363 
 Octanol/air (Koa) model: 0.229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.0016 E-12 cm3/molecule-sec
 Half-Life = 3.563 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 42.761 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.96
 Log Koc: 1.379 

 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: 1.06 (estimated)

 Volatilization from Water:
 Henry LC: 1.86E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.713E+007 hours (1.547E+006 days)
 Half-Life from Model Lake : 4.05E+008 hours (1.688E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 0.000414 85.5 1000 
 Water 34.1 360 1000 
 Soil 65.9 720 1000 
 Sediment 0.0691 3.24e+003 0 
 Persistence Time: 613 hr




 

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