salicylidene-p-toluidine C14H13NO structure

Flashcard maker : Elizabeth Mcdonald

C14H13NO structure
Molecular Formula C14H13NO
Average mass 211.259 Da
Density 1.0┬▒0.1 g/cm3
Boiling Point 370.7┬▒35.0 °C at 760 mmHg
Flash Point 234.3┬▒15.2 °C
Molar Refractivity 65.7┬▒0.5 cm3
Polarizability 26.0┬▒0.5 10-24cm3
Surface Tension 38.5┬▒7.0 dyne/cm
Molar Volume 202.1┬▒7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental LogP:

      3.552 Vitas-M STK709414
  • Gas Chromatography
    • Retention Index (Kovats):

      2016 (estimated with error: 89) NIST Spectra mainlib_241295, replib_271938

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

Density: 1.0┬▒0.1 g/cm3
Boiling Point: 370.7┬▒35.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2┬▒3.0 kJ/mol
Flash Point: 234.3┬▒15.2 °C
Index of Refraction: 1.564
Molar Refractivity: 65.7┬▒0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.71
ACD/KOC (pH 5.5): 1324.27
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 151.97
ACD/KOC (pH 7.4): 1244.55
Polar Surface Area: 33 Å2
Polarizability: 26.0┬▒0.5 10-24cm3
Surface Tension: 38.5┬▒7.0 dyne/cm
Molar Volume: 202.1┬▒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) = 3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 345.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 108.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7E-006 (Modified Grain method)
 Subcooled liquid VP: 4.6E-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): 235.2
 log Kow used: 3.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 645.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.13E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.273E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.27 (KowWin est)
 Log Kaw used: -6.335 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.605
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8174
 Biowin2 (Non-Linear Model) : 0.8167
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7138 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5141 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2453
 Biowin6 (MITI Non-Linear Model): 0.1745
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1853
 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): 0.00613 Pa (4.6E-005 mm Hg)
 Log Koa (Koawin est ): 9.605
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000489 
 Octanol/air (Koa) model: 0.000989 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0174 
 Mackay model : 0.0377 
 Octanol/air (Koa) model: 0.0733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 47.9051 E-12 cm3/molecule-sec
 Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.679 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0275 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.577E+004
 Log Koc: 4.746 

 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 = 1.817 (BCF = 65.58)
 log Kow used: 3.27 (estimated)

 Volatilization from Water:
 Henry LC: 1.13E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.531E+004 hours (3138 days)
 Half-Life from Model Lake : 8.217E+005 hours (3.424E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 8.76 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.62 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 0.062 5.36 1000 
 Water 13.8 900 1000 
 Soil 85.5 1.8e+003 1000 
 Sediment 0.583 8.1e+003 0 
 Persistence Time: 1.51e+003 hr


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