Salicylidene o-Aminophenol C13H11NO2 structure

Flashcard maker : Ember Wagner

C13H11NO2 structure
Molecular FormulaC13H11NO2
Average mass213.232 Da
Density1.2┬▒0.1 g/cm3
Boiling Point418.5┬▒30.0 °C at 760 mmHg
Flash Point270.9┬▒13.8 °C
Molar Refractivity62.1┬▒0.5 cm3
Polarizability24.6┬▒0.5 10-24cm3
Surface Tension45.3┬▒7.0 dyne/cm
Molar Volume184.1┬▒7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      187 ┬░C TCI S0328
      185 ┬░C LabNetwork LN01324322
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      187 ┬░C TCI
      187 ┬░C TCI S0328
  • Gas Chromatography
    • Retention Index (Kovats):

      2124 (estimated with error: 89) NIST Spectra mainlib_135590

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

Density: 1.2┬▒0.1 g/cm3
Boiling Point: 418.5┬▒30.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.8┬▒3.0 kJ/mol
Flash Point: 270.9┬▒13.8 °C
Index of Refraction: 1.590
Molar Refractivity: 62.1┬▒0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.34
ACD/KOC (pH 5.5): 615.17
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 49.17
ACD/KOC (pH 7.4): 546.64
Polar Surface Area: 53 Å2
Polarizability: 24.6┬▒0.5 10-24cm3
Surface Tension: 45.3┬▒7.0 dyne/cm
Molar Volume: 184.1┬▒7.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs 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): 368.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 135.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.56E-007 (Modified Grain method)
 Subcooled liquid VP: 3.3E-006 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): 1733
 log Kow used: 2.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.07E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.145E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.24 (KowWin est)
 Log Kaw used: -10.359 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.599
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8776
 Biowin2 (Non-Linear Model) : 0.8579
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8407 (weeks )
 Biowin4 (Primary Survey Model) : 3.6195 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2622
 Biowin6 (MITI Non-Linear Model): 0.1931
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2672
 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): 0.00044 Pa (3.3E-006 mm Hg)
 Log Koa (Koawin est ): 12.599
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00682 
 Octanol/air (Koa) model: 0.975 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.198 
 Mackay model : 0.353 
 Octanol/air (Koa) model: 0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 78.8846 E-12 cm3/molecule-sec
 Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.627 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.693E+004
 Log Koc: 4.755 

 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 = 1.026 (BCF = 10.61)
 log Kow used: 2.24 (estimated)

 Volatilization from Water:
 Henry LC: 1.07E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.99E+008 hours (3.329E+007 days)
 Half-Life from Model Lake : 8.717E+009 hours (3.632E+008 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 2.56e-005 3.25 1000 
 Water 20.5 360 1000 
 Soil 79.4 720 1000 
 Sediment 0.0969 3.24e+003 0 
 Persistence Time: 733 hr


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