ChemSpider 2D Image | (1E,1'E)-1,1'-(2,6-Pyridinediyl)bis{N-[2,6-dimethyl-4-(2-methyl-2-propanyl)phenyl]ethanimine} | C33H43N3

(1E,1'E)-1,1'-(2,6-Pyridinediyl)bis{N-[2,6-dimethyl-4-(2-methyl-2-propanyl)phenyl]ethanimine}

  • Molecular FormulaC33H43N3
  • Average mass481.715 Da
  • Monoisotopic mass481.345703 Da
  • ChemSpider ID9482965

  • 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-dimethyl-4-(2-methyl-2-propanyl)phenyl]ethanimin} [German] [ACD/IUPAC Name]
(1E,1'E)-1,1'-(2,6-Pyridinediyl)bis{N-[2,6-dimethyl-4-(2-methyl-2-propanyl)phenyl]ethanimine} [ACD/IUPAC Name]
(1E,1'E)-1,1'-(2,6-Pyridinediyl)bis{N-[2,6-diméthyl-4-(2-méthyl-2-propanyl)phényl]éthanimine} [French] [ACD/IUPAC Name]
Benzenamine, N,N'-[2,6-pyridinediyldi(1E)ethylidyne]bis[4-(1,1-dimethylethyl)-2,6-dimethyl- [ACD/Index Name]
261787-80-8 [RN]
atoms 36 bonds 38

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

Density: 1.0±0.1 g/cm3
Boiling Point: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 310.9±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 155.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.69
ACD/LogD (pH 5.5): 8.73
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1329234.00
ACD/LogD (pH 7.4): 8.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1358386.25
Polar Surface Area: 38 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 31.2±7.0 dyne/cm
Molar Volume: 492.1±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) =  11.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1.293e-007
       log Kow used: 11.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5931e-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 :   4.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.804E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.55  (KowWin est)
  Log Kaw used:  -5.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2145
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1968  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5530  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3926
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9830
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 17.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  5.2E+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 =  67.9099 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.44E+008
      Log Koc:  8.736 

 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: 11.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.134E+004  hours   (1306 days)
    Half-Life from Model Lake : 3.421E+005  hours   (1.426E+004 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       0.0133          3.78         1000       
   Water     0.722           4.32e+003    1000       
   Soil      41.5            8.64e+003    1000       
   Sediment  57.7            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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