ChemSpider 2D Image | Bis(salicylidene)-1,6-hexanediamine | C20H24N2O2

Bis(salicylidene)-1,6-hexanediamine

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID12949186
  • Double-bond stereo - Double-bond stereo


More details:






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

2,2'-(1,6-Hexanediylbis(nitrilomethylidyne))bisphenol
2,2'-{1,6-Hexandiylbis[nitrilo(E)methylyliden]}diphenol [German] [ACD/IUPAC Name]
2,2'-{1,6-Hexanediylbis[nitrilo(E)methylylidene]}diphenol [ACD/IUPAC Name]
2,2'-{1,6-Hexanediylbis[nitrilo(E)méthylylidène]}diphénol [French] [ACD/IUPAC Name]
2,2'-{hexane-1,6-diylbis[nitrilo(E)methylylidene]}diphenol
4081-35-0 [RN]
Bis(salicylidene)-1,6-hexanediamine
N,N'-Bis(salicylidene)-1,6-hexanediamine
N,N'-Disalicylidene-1,6-hexanediamine
Phenol, 2,2'-(1,6-hexanediylbis(nitrilomethylidyne))bis-
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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: 505.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 337.1±18.0 °C
Index of Refraction: 1.560
Molar Refractivity: 97.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 52.01
ACD/KOC (pH 5.5): 238.93
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 165.03
ACD/KOC (pH 7.4): 758.12
Polar Surface Area: 65 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 301.5±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  11.34
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1812 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 :   9.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.840E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8247
   Biowin2 (Non-Linear Model)     :   0.5545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2182
   Biowin6 (MITI Non-Linear Model):   0.1418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4562
 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):  7.23E-007 Pa (5.42E-009 mm Hg)
  Log Koa (Koawin est  ): 15.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15 
       Octanol/air (Koa) model:  741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.3201 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.624E+006
      Log Koc:  6.882 

 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 = 2.429 (BCF = 268.7)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+010  hours   (4.725E+008 days)
    Half-Life from Model Lake : 1.237E+011  hours   (5.154E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000139        2.78         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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