salicylideneaniline C13H11NO structure – Flashcards

Flashcard maker : Patrick Turner

C13H11NO structure
Molecular Formula C13H11NO
Average mass 197.232 Da
Density 1.1±0.1 g/cm3
Boiling Point 343.9±25.0 °C at 760 mmHg
Flash Point 213.8±12.4 °C
Molar Refractivity 61.3±0.5 cm3
Polarizability 24.3±0.5 10-24cm3
Surface Tension 40.8±7.0 dyne/cm
Molar Volume 186.8±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      51 °C TCI S0267
      48-52 °C Alfa Aesar
      49.5 °C Jean-Claude Bradley Open Melting Point Dataset 25962
      51 °C Jean-Claude Bradley Open Melting Point Dataset 28524, 28525
      47.5 °C Jean-Claude Bradley Open Melting Point Dataset 28524, 28525
      50 °C Jean-Claude Bradley Open Melting Point Dataset 8407
      48-52 °C Alfa Aesar B25332
    • Experimental Boiling Point:

      151 deg C / 2 mm (382.4421 °C / 760 mmHg)
      Alfa Aesar
      151 °C / 2 mm (382.4421 °C / 760 mmHg)
      Alfa Aesar B25332
    • Experimental LogP:

      3.092 Vitas-M STK825387
    • Experimental Flash Point:

  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      51 °C TCI
      51 °C TCI S0267
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B25332
      36/37/38 Alfa Aesar B25332
      H315-H319-H335 Alfa Aesar B25332
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25332
      Warning Alfa Aesar B25332
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25332
  • Gas Chromatography
    • Retention Index (Kovats):

      1903 (estimated with error: 89) NIST Spectra mainlib_340892, replib_287052, replib_232683

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

Density: 1.1±0.1 g/cm3
Boiling Point: 343.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 213.8±12.4 °C
Index of Refraction: 1.570
Molar Refractivity: 61.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.29
ACD/KOC (pH 5.5): 1128.59
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 112.43
ACD/KOC (pH 7.4): 981.48
Polar Surface Area: 33 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 186.8±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) = 2.72
 Log Kow (Exper. database match) = 3.09
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 333.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 95.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.58E-005 (Modified Grain method)
 MP (exp database): 49.5 deg C
 Subcooled liquid VP: 9.37E-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): 394.7
 log Kow used: 3.09 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2021.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.02E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.669E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.09 (exp database)
 Log Kaw used: -6.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.470
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8975
 Biowin2 (Non-Linear Model) : 0.9486
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8417 (weeks )
 Biowin4 (Primary Survey Model) : 3.6078 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2538
 Biowin6 (MITI Non-Linear Model): 0.2081
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3092
 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): 0.0125 Pa (9.37E-005 mm Hg)
 Log Koa (Koawin est ): 9.470
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00024 
 Octanol/air (Koa) model: 0.000724 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0086 
 Mackay model : 0.0188 
 Octanol/air (Koa) model: 0.0548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.3241 E-12 cm3/molecule-sec
 Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.896 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.444E+004
 Log Koc: 4.537 

 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 = 1.679 (BCF = 47.79)
 log Kow used: 3.09 (expkow database)

 Volatilization from Water:
 Henry LC: 1.02E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.062E+004 hours (3359 days)
 Half-Life from Model Lake : 8.796E+005 hours (3.665E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 6.53 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.40 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 0.134 5.79 1000 
 Water 18.8 360 1000 
 Soil 80.7 720 1000 
 Sediment 0.371 3.24e+003 0 
 Persistence Time: 666 hr




 

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