ChemSpider 2D Image | Bis(salicylidene)-1,2-cyclohexanediamine | C20H22N2O2

Bis(salicylidene)-1,2-cyclohexanediamine

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID10605993

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-{1,2-Cyclohexandiylbis[nitrilo(E)methylyliden]}diphenol [German] [ACD/IUPAC Name]
2,2'-{1,2-Cyclohexanediylbis[nitrilo(E)methylylidene]}diphenol [ACD/IUPAC Name]
2,2'-{1,2-Cyclohexanediylbis[nitrilo(E)méthylylidène]}diphénol [French] [ACD/IUPAC Name]
64346-55-0 [RN]
Bis(salicylidene)-1,2-cyclohexanediamine
N,N'-Disalicylidene-1,2-cyclohexanediamine
Phenol, 2,2'-[1,2-cyclohexanediylbis[nitrilo(E)methylidyne]]bis- [ACD/Index Name]
176776-60-6 [RN]
2-((1E)-2-{2-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl]cyclohexyl}-2-azavinyl)phenol
2,2'-((1E,1'E)-(cyclohexane-1,2-diylbis(azanylylidene))bis(methanylylidene))diphenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 515.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 345.3±19.4 °C
    Index of Refraction: 1.612
    Molar Refractivity: 94.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 114.54
    ACD/KOC (pH 5.5): 588.52
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 197.97
    ACD/KOC (pH 7.4): 1017.16
    Polar Surface Area: 65 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 273.0±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-011  (Modified Grain method)
    Subcooled liquid VP: 4.81E-009 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):  0.1732
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2508 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 :   4.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.128E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -11.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8257
   Biowin2 (Non-Linear Model)     :   0.5616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0315
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1009
 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):  6.41E-007 Pa (4.81E-009 mm Hg)
  Log Koa (Koawin est  ): 17.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68 
       Octanol/air (Koa) model:  2.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8925 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.316E+006
      Log Koc:  6.864 

 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 = 4.078 (BCF = 1.195e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+010  hours   (1.068E+009 days)
    Half-Life from Model Lake : 2.797E+011  hours   (1.165E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       3.68e-005       2.68         1000       
   Water     2.72            900          1000       
   Soil      45.9            1.8e+003     1000       
   Sediment  51.4            8.1e+003     0          
     Persistence Time: 3.58e+003 hr

    Click to predict properties on the Chemicalize site


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