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Search term: MF = 'C_{27}H_{32}N_{2}'
ChemSpider 2D Image | N-(2-{(E)-[(2,6-Diethylphenyl)imino]methyl}phenyl)-2,6-diethylaniline | C27H32N2

N-(2-{(E)-[(2,6-Diethylphenyl)imino]methyl}phenyl)-2,6-diethylaniline

  • Molecular FormulaC27H32N2
  • Average mass384.556 Da
  • Monoisotopic mass384.256561 Da
  • ChemSpider ID2783773

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenamine, N-(2,6-diethylphenyl)-2-[(E)-[(2,6-diethylphenyl)imino]methyl]- [ACD/Index Name]
N-(2-{(E)-[(2,6-Diethylphenyl)imino]methyl}phenyl)-2,6-diethylanilin [German] [ACD/IUPAC Name]
N-(2-{(E)-[(2,6-Diethylphenyl)imino]methyl}phenyl)-2,6-diethylaniline [ACD/IUPAC Name]
N-(2-{(E)-[(2,6-Diéthylphényl)imino]méthyl}phényl)-2,6-diéthylaniline [French] [ACD/IUPAC Name]
{2-[(1E)-2-(2,6-diethylphenyl)-2-azavinyl]phenyl}(2,6-diethylphenyl)amine
N-((1E)-{2-[(2,6-diethylphenyl)amino]phenyl}methylene)-2,6-diethylaniline

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

Density: 1.0±0.1 g/cm3
Boiling Point: 540.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.5±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 124.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.47
ACD/LogD (pH 5.5): 7.51
ACD/BCF (pH 5.5): 301401.25
ACD/KOC (pH 5.5): 289810.00
ACD/LogD (pH 7.4): 7.52
ACD/BCF (pH 7.4): 304875.31
ACD/KOC (pH 7.4): 293150.47
Polar Surface Area: 24 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 34.9±7.0 dyne/cm
Molar Volume: 387.4±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) =  8.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-010  (Modified Grain method)
    Subcooled liquid VP: 3.14E-008 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):  0.0001554
       log Kow used: 8.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.65  (KowWin est)
  Log Kaw used:  -5.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5494
   Biowin2 (Non-Linear Model)     :   0.1140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9150  (months      )
   Biowin4 (Primary Survey Model) :   2.9104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7384
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1684
 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):  4.19E-006 Pa (3.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  30.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3451 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.526E+007
      Log Koc:  7.402 

 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 = 2.545 (BCF = 350.7)
       log Kow used: 8.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.299E+004  hours   (541.3 days)
    Half-Life from Model Lake : 1.419E+005  hours   (5911 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0118          1.24         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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