ChemSpider 2D Image | Salicylidene o-Aminophenol | C13H11NO2

Salicylidene o-Aminophenol

  • Molecular FormulaC13H11NO2
  • Average mass213.232 Da
  • Monoisotopic mass213.078979 Da
  • ChemSpider ID10234209

  • Double-bond stereo - Double-bond stereo

More details:

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

1624-54-0 [RN]
2-(2-Hydroxybenzylideneamino)phenol
2-(salicylideneamino)phenol
2-[(E)-(2-Hydroxybenzyliden)amino]phenol [German] [ACD/IUPAC Name]
2-[(E)-(2-Hydroxybenzylidene)amino]phenol [ACD/IUPAC Name]
2-[(E)-(2-Hydroxybenzylidène)amino]phénol [French] [ACD/IUPAC Name]
2-{(E)-[(2-Hydroxyphenyl)imino]methyl}phenol
2-{[(2-hydroxyphenyl)methylene]amino}phenol
N-Salicylidene-o-aminophenol
o-(o-Hydroxybenzylideneamino)phenol
More...

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

NSC 1555 [DBID]
NSC 404030 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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 Agency�s 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:
       Phenols
       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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