ChemSpider 2D Image | MFCD01862437 | C23H23N3

MFCD01862437

  • Molecular FormulaC23H23N3
  • Average mass341.449 Da
  • Monoisotopic mass341.189209 Da
  • ChemSpider ID9446970

  • Double-bond stereo - Double-bond stereo

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

(1E,1'E)-1,1'-(2,6-Pyridindiyl)bis[N-(2-methylphenyl)ethanimin] [German] [ACD/IUPAC Name]
(1E,1'E)-1,1'-(2,6-Pyridinediyl)bis[N-(2-methylphenyl)ethanimine] [ACD/IUPAC Name]
(1E,1'E)-1,1'-(2,6-Pyridinediyl)bis[N-(2-méthylphényl)éthanimine] [French] [ACD/IUPAC Name]
210537-32-9 [RN]
Benzenamine, N,N'-[2,6-pyridinediyldi(1E)ethylidyne]bis[2-methyl- [ACD/Index Name]
MFCD01862437
(1E)-N-(2-METHYLPHENYL)-1-{6-[(1E)-1-[(2-METHYLPHENYL)IMINO]ETHYL]PYRIDIN-2-YL}ETHAN-1-IMINE
(1E)-N-(2-METHYLPHENYL)-1-{6-[(1E)-1-[(2-METHYLPHENYL)IMINO]ETHYL]PYRIDIN-2-YL}ETHANIMINE
(1E,1'E)-1,1'-(pyridine-2,6-diyl)bis(N-(o-tolyl)ethan-1-imine)
2,6-Bis-[1-(2,6-dimethylimino)ethyl]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E4 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 490.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 250.3±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 109.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2800.80
    ACD/KOC (pH 5.5): 10196.49
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2816.72
    ACD/KOC (pH 7.4): 10254.47
    Polar Surface Area: 38 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 36.8±7.0 dyne/cm
    Molar Volume: 327.8±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  0.01512
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13785 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.422E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -6.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5398
   Biowin2 (Non-Linear Model)     :   0.0892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0807  (months      )
   Biowin4 (Primary Survey Model) :   3.1993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1631
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4753
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  5.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5703 E-12 cm3/molecule-sec
      Half-Life =     0.788 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.908E+006
      Log Koc:  6.592 

 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 = 4.407 (BCF = 2.552e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+005  hours   (8927 days)
    Half-Life from Model Lake : 2.337E+006  hours   (9.739E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.0328          18.9         1000       
   Water     1.55            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 5.55e+003 hr

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