ChemSpider 2D Image | MFCD01862436 | C33H43N3

MFCD01862436

  • Molecular FormulaC33H43N3
  • Average mass481.715 Da
  • Monoisotopic mass481.345703 Da
  • ChemSpider ID9105345

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,1'E)-1,1'-(2,6-Pyridindiyl)bis[N-(2,6-diisopropylphenyl)ethanimin] [German] [ACD/IUPAC Name]
(1E,1'E)-1,1'-(2,6-Pyridinediyl)bis[N-(2,6-diisopropylphenyl)ethanimine] [ACD/IUPAC Name]
(1E,1'E)-1,1'-(2,6-Pyridinediyl)bis[N-(2,6-diisopropylphényl)éthanimine] [French] [ACD/IUPAC Name]
Benzenamine, N,N'-[2,6-pyridinediyldi(1E)ethylidyne]bis[2,6-bis(1-methylethyl)- [ACD/Index Name]
MFCD01862436
2,6-BIS[1-(2,6-DI-I-PROPYLPHENYLIMINO)ETHYL]PYRIDINE
2,6-bis[1-(2,6-diisopropylphenylimino)ethyl]pyridine
2,6-bis[1-(2,6-di-iso-propylphenylimino)ethyl]pyridine
2,6-Bis-[1-(2,6-diisopropylphenylimino)ethyl]pyridine
374073-25-3 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 573.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 300.7±30.1 °C
    Index of Refraction: 1.552
    Molar Refractivity: 154.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 9.83
    ACD/LogD (pH 5.5): 8.53
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1041484.94
    ACD/LogD (pH 7.4): 8.53
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1047642.56
    Polar Surface Area: 38 Å2
    Polarizability: 61.2±0.5 10-24cm3
    Surface Tension: 31.9±7.0 dyne/cm
    Molar Volume: 483.1±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) =  11.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  1.857e-007
       log Kow used: 11.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9022e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.710E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.36  (KowWin est)
  Log Kaw used:  -5.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5823
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6210  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7154
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5029
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 16.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  2.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3072 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.236E+008
      Log Koc:  8.965 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+004  hours   (903 days)
    Half-Life from Model Lake : 2.366E+005  hours   (9859 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0213          7.27         1000       
   Water     0.704           4.32e+003    1000       
   Soil      43              8.64e+003    1000       
   Sediment  56.3            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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