ChemSpider 2D Image | Salen | C16H16N2O2

Salen

  • Molecular FormulaC16H16N2O2
  • Average mass268.310 Da
  • Monoisotopic mass268.121185 Da
  • ChemSpider ID10484366

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

(E,E)-2,2'-[1,2-Ethanediylbis(nitrilomethylidyne)]bisphenol
129409-01-4 [RN]
2,2'-{1,2-Ethandiylbis[nitrilo(E)methylyliden]}diphenol [German] [ACD/IUPAC Name]
2,2'-{1,2-Ethanediylbis[nitrilo(E)methylylidene]}diphenol [ACD/IUPAC Name]
2,2'-{1,2-Éthanediylbis[nitrilo(E)méthylylidène]}diphénol [French] [ACD/IUPAC Name]
2,2'-{Ethane-1,2-diylbis[nitrilo(E)methylylidene]}diphenol
2,2'-Ethylenebis(nitrilomethylidene)diphenol
2-{[(2-{[(2-hydroxyphenyl)methylene]amino}ethyl)imino]methyl}phenol
94-93-9 [RN]
BIS(SALICYLALDEHYDE)ETHYLENEDIIMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M122L9EGR6 [DBID]
SL3780000 [DBID]
15155_FLUKA [DBID]
236071_ALDRICH [DBID]
AI3-62128 [DBID]
BRN 0535296 [DBID]
CCRIS 4693 [DBID]
NSC 2079 [DBID]
UNII:M122L9EGR6 [DBID]
UNII-M122L9EGR6 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 448.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 294.1±16.6 °C
Index of Refraction: 1.581
Molar Refractivity: 79.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 23.03
ACD/KOC (pH 5.5): 193.76
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 39.68
ACD/KOC (pH 7.4): 333.80
Polar Surface Area: 65 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 237.2±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    MP  (exp database):  127.5 deg C
    Subcooled liquid VP: 1.17E-007 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):  1144
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.075 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 :   2.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.426E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8514
   Biowin2 (Non-Linear Model)     :   0.7342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1874
   Biowin6 (MITI Non-Linear Model):   0.1303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3522
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 14.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  25.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6679 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.588E+005
      Log Koc:  5.819 

 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 = 0.917 (BCF = 8.255)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.208E+010  hours   (1.336E+009 days)
    Half-Life from Model Lake : 3.499E+011  hours   (1.458E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.34e-006       2.96         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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