ChemSpider 2D Image | salicylidene-p-toluidine | C14H13NO

salicylidene-p-toluidine

  • Molecular FormulaC14H13NO
  • Average mass211.259 Da
  • Monoisotopic mass211.099716 Da
  • ChemSpider ID10296919
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{(E)-[(4-Methylphenyl)imino]methyl}phenol [ACD/IUPAC Name]
2-{(E)-[(4-Methylphenyl)imino]methyl}phenol [German] [ACD/IUPAC Name]
2-{(E)-[(4-Méthylphényl)imino]méthyl}phénol [French] [ACD/IUPAC Name]
2-{[(4-Methylphenyl)imino]methyl}phenol [ACD/IUPAC Name]
Phenol, 2-[(E)-[(4-methylphenyl)imino]methyl]- [ACD/Index Name]
Phenol, 2-[[(4-methylphenyl)imino]methyl]- [ACD/Index Name]
Phenol, o-(N-p-tolylformimidoyl)-
salicylidene-p-toluidine
(E)-2-((p-tolylimino)methyl)phenol
2-([(4-Methylphenyl)imino]methyl)phenol
More...

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 Agency’s 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:
       Phenols
       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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