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Search term: MF = 'C_{28}H_{20}N_{2}O_{2}'
ChemSpider 2D Image | (E,E)-N,N'-1,4-Phenylenebis[1-(5-phenyl-2-furyl)methanimine] | C28H20N2O2

(E,E)-N,N'-1,4-Phenylenebis[1-(5-phenyl-2-furyl)methanimine]

  • Molecular FormulaC28H20N2O2
  • Average mass416.471 Da
  • Monoisotopic mass416.152466 Da
  • ChemSpider ID3885207

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-1,4-Phenylenbis[1-(5-phenyl-2-furyl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-1,4-Phenylenebis[1-(5-phenyl-2-furyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-1,4-Phénylènebis[1-(5-phényl-2-furyl)méthanimine] [French] [ACD/IUPAC Name]
1,4-Benzenediamine, N1,N4-bis[(1E)-(5-phenyl-2-furanyl)methylene]- [ACD/Index Name]
N,N'-Bis[(E)-(5-phenyl-2-furyl)methylene]benzene-1,4-diamine
(1E)-1-(5-phenylfuran-2-yl)-N-{4-[(E)-[(5-phenylfuran-2-yl)methylidene]amino]phenyl}methanimine
(N1E,N4E)-N1,N4-bis((5-phenylfuran-2-yl)methylene)benzene-1,4-diamine
5-((1E)-2-{4-[(1E)-2-(5-phenyl(2-furyl))-1-azavinyl]phenyl}-2-azavinyl)-2-phenylfuran
N,N'-bis[(E)-(5-phenylfuran-2-yl)methylidene]benzene-1,4-diamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 636.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 338.5±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 127.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12066.48
ACD/KOC (pH 5.5): 28604.74
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12735.31
ACD/KOC (pH 7.4): 30190.27
Polar Surface Area: 51 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 362.8±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.07E-010 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):  0.0048
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0008591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8054
   Biowin2 (Non-Linear Model)     :   0.6666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3985
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3791
 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):  6.76E-008 Pa (5.07E-010 mm Hg)
  Log Koa (Koawin est  ): 13.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.4 
       Octanol/air (Koa) model:  2.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.3355 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.1E+009
      Log Koc:  9.041 

 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 = 4.441 (BCF = 2.763e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+005  hours   (4697 days)
    Half-Life from Model Lake :  1.23E+006  hours   (5.124E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.0212          1.42         1000       
   Water     2.39            900          1000       
   Soil      30.6            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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