ChemSpider 2D Image | glyoxal-bis-(2,6-diisopropylphenyl)imine | C26H36N2

glyoxal-bis-(2,6-diisopropylphenyl)imine

  • Molecular FormulaC26H36N2
  • Average mass376.577 Da
  • Monoisotopic mass376.287842 Da
  • ChemSpider ID547498
  • Double-bond stereo - Double-bond stereo


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

(1E,2E)-N,N'-Bis(2,6-diisopropylphenyl)-1,2-ethandiimin [German] [ACD/IUPAC Name]
(1E,2E)-N,N'-Bis(2,6-diisopropylphenyl)-1,2-ethanediimine [ACD/IUPAC Name]
(1E,2E)-N,N'-Bis(2,6-diisopropylphényl)-1,2-éthanediimine [French] [ACD/IUPAC Name]
Benzenamine, N,N'-(1E,2E)-1,2-ethanediylidenebis[2,6-bis(1-methylethyl)- [ACD/Index Name]
glyoxal-bis-(2,6-diisopropylphenyl)imine
N,N'-(1E,2E)-Ethane-1,2-diylidenebis(2,6-diisopropylaniline)
(1E,2E)-1,2-Bis(2,6-Diisopropylphenylimino)ethane
(1E,2E)-N1,N2-Bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine
(2E)-N-((E)-2-(2,6-diisopropylphenylimino)ethylidene)-2,6-diisopropylbenzenamine
(6E)-N-((E)-2-(2,6-diisopropylphenylimino)ethylidene)-2,6-diisopropylbenzenamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-372/40702793 [DBID]
MFCD03838856 [DBID]
ZINC02182724 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 492.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 244.3±32.3 °C
Index of Refraction: 1.527
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.37
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 700507.38
ACD/KOC (pH 5.5): 531610.50
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 701196.88
ACD/KOC (pH 7.4): 532133.75
Polar Surface Area: 25 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 30.0±7.0 dyne/cm
Molar Volume: 396.4±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) =  8.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-008  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  0.0002495
       log Kow used: 8.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038264 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.47  (KowWin est)
  Log Kaw used:  -1.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7869
   Biowin2 (Non-Linear Model)     :   0.4924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0676  (months      )
   Biowin4 (Primary Survey Model) :   3.0303  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4960
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0302
 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):  0.000125 Pa (9.37E-007 mm Hg)
  Log Koa (Koawin est  ): 10.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.00462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9492 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.577E+007
      Log Koc:  7.661 

 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 = 2.796 (BCF = 625.7)
       log Kow used: 8.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000383 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.947  hours
    Half-Life from Model Lake :      216.7  hours   (9.028 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       0.0538          6.77         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.6            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.86e+003 hr




                    

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