2-(4-Hydroxyphenylazo)benzoic acid C13H10N2O3 structure

Flashcard maker : Jacob Herring

C13H10N2O3 structure
Molecular FormulaC13H10N2O3
Average mass242.230 Da
Density1.3±0.1 g/cm3
Boiling Point494.0±30.0 °C at 760 mmHg
Flash Point252.6±24.6 °C
Molar Refractivity66.0±0.5 cm3
Polarizability26.2±0.5 10-24cm3
Surface Tension53.4±7.0 dyne/cm
Molar Volume186.2±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      201 °C TCI H0586
      205-207 °C Alfa Aesar
      205 °C Jean-Claude Bradley Open Melting Point Dataset 15213
      206 °C Jean-Claude Bradley Open Melting Point Dataset 1047, 27495
      205-207 °C Alfa Aesar A10333
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      201 °C TCI
      201 °C TCI H0586
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A10333
      36/37/38 Alfa Aesar A10333
      H315-H319-H335 Alfa Aesar A10333
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10333
      Warning Alfa Aesar A10333
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10333
  • Gas Chromatography
    • Retention Index (Kovats):

      2227 (estimated with error: 89) NIST Spectra mainlib_229328, replib_75903

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 252.6±24.6 °C
Index of Refraction: 1.627
Molar Refractivity: 66.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 4.59
ACD/KOC (pH 5.5): 29.16
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.11
Polar Surface Area: 82 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 186.2±7.0 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) = 3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 417.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 164.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.16E-008 (Modified Grain method)
 Subcooled liquid VP: 5.88E-007 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): 72.07
 log Kow used: 3.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 780.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.08E-014 atm-m3/mole
 Group Method: 1.62E-014 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.553E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.17 (KowWin est)
 Log Kaw used: -11.900 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.070
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6831
 Biowin2 (Non-Linear Model) : 0.0049
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5078 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4929 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4526
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4189
 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): 7.84E-005 Pa (5.88E-007 mm Hg)
 Log Koa (Koawin est ): 15.070
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0383 
 Octanol/air (Koa) model: 288 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.58 
 Mackay model : 0.754 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.0777 E-12 cm3/molecule-sec
 Half-Life = 0.760 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.117 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 283
 Log Koc: 2.452 

 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: 3.17 (estimated)

 Volatilization from Water:
 Henry LC: 1.62E-014 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.625E+010 hours (2.344E+009 days)
 Half-Life from Model Lake : 6.136E+011 hours (2.557E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 7.42 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.29 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 3.36e-007 18.2 1000 
 Water 12.3 900 1000 
 Soil 87.3 1.8e+003 1000 
 Sediment 0.411 8.1e+003 0 
 Persistence Time: 1.8e+003 hr


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