ChemSpider 2D Image | (2E,4E)-N,N'-Bis(2,6-diethylphenyl)-2,4-pentanediimine | C25H34N2

(2E,4E)-N,N'-Bis(2,6-diethylphenyl)-2,4-pentanediimine

  • Molecular FormulaC25H34N2
  • Average mass362.551 Da
  • Monoisotopic mass362.272186 Da
  • ChemSpider ID2860913

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-N,N'-Bis(2,6-diethylphenyl)-2,4-pentandiimin [German] [ACD/IUPAC Name]
(2E,4E)-N,N'-Bis(2,6-diethylphenyl)-2,4-pentanediimine [ACD/IUPAC Name]
(2E,4E)-N,N'-Bis(2,6-diéthylphényl)-2,4-pentanediimine [French] [ACD/IUPAC Name]
Benzenamine, N,N'-[(1E,3E)-1,3-dimethyl-1,3-propanediylidene]bis[2,6-diethyl- [ACD/Index Name]
224966-64-7 [RN]
N-(2,6-diethylphenyl)-N-{3-[(2,6-diethylphenyl)imino]-1-methylbutylidene}amine

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

AP-372/40948508 [DBID]
ZINC04667527 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 489.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 242.7±29.6 °C
    Index of Refraction: 1.528
    Molar Refractivity: 117.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.47
    ACD/LogD (pH 5.5): 6.57
    ACD/BCF (pH 5.5): 53670.82
    ACD/KOC (pH 5.5): 76598.30
    ACD/LogD (pH 7.4): 6.72
    ACD/BCF (pH 7.4): 75587.49
    ACD/KOC (pH 7.4): 107877.49
    Polar Surface Area: 25 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 31.4±7.0 dyne/cm
    Molar Volume: 382.1±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) =  9.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-008  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  3.248e-005
       log Kow used: 9.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9049e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.349E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.61  (KowWin est)
  Log Kaw used:  -1.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7936
   Biowin2 (Non-Linear Model)     :   0.5421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0986  (months      )
   Biowin4 (Primary Survey Model) :   3.0505  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4881
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6751
 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):  7.04E-005 Pa (5.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  0.0847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5665 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.57E+007
      Log Koc:  7.553 

 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 = 1.239 (BCF = 17.32)
       log Kow used: 9.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.000289 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.801  hours
    Half-Life from Model Lake :      222.9  hours   (9.289 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.0573          7.88         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.94e+003 hr

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