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Search term: UEBUUOACCKWOGW-UXHLAJHPSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 2-{(E)-[(2-Hydroxy-1-naphthyl)methylene]amino}-4,5-diphenyl-3-furonitrile | C28H18N2O2

2-{(E)-[(2-Hydroxy-1-naphthyl)methylene]amino}-4,5-diphenyl-3-furonitrile

  • Molecular FormulaC28H18N2O2
  • Average mass414.455 Da
  • Monoisotopic mass414.136841 Da
  • ChemSpider ID12998348
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{(E)-[(2-Hydroxy-1-naphthyl)methylen]amino}-4,5-diphenyl-3-furonitril [German] [ACD/IUPAC Name]
2-{(E)-[(2-Hydroxy-1-naphthyl)methylene]amino}-4,5-diphenyl-3-furonitrile [ACD/IUPAC Name]
2-{(E)-[(2-Hydroxy-1-naphtyl)méthylène]amino}-4,5-diphényl-3-furonitrile [French] [ACD/IUPAC Name]
2-{[(E)-(2-Hydroxy-1-naphthyl)methylene]amino}-4,5-diphenyl-3-furonitrile
3-Furancarbonitrile, 2-[[(1E)-(2-hydroxy-1-naphthalenyl)methylene]amino]-4,5-diphenyl- [ACD/Index Name]
(E)-2-(((2-hydroxynaphthalen-1-yl)methylene)amino)-4,5-diphenylfuran-3-carbonitrile
113642-46-9 [RN]
2-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-4,5-diphenylfuran-3-carbonitrile
2-[(2-Hydroxy-naphthalen-1-ylmethylene)-amino]-4,5-diphenyl-furan-3-carbonitrile
2-{[(2-hydroxy-1-naphthyl)methylene]amino}-4,5-diphenyl-3-furonitrile [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 684.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 368.0±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 126.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15417.40
ACD/KOC (pH 5.5): 34574.39
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 11197.61
ACD/KOC (pH 7.4): 25111.26
Polar Surface Area: 70 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 345.6±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-015  (Modified Grain method)
    Subcooled liquid VP: 9.34E-013 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):  0.006686
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -11.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2292
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2633
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1406
 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):  1.25E-010 Pa (9.34E-013 mm Hg)
  Log Koa (Koawin est  ): 18.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+004 
       Octanol/air (Koa) model:  8.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.8525 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 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    :  1.906E+008
      Log Koc:  8.280 

 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 = 4.607 (BCF = 4.046e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.099E+010  hours   (8.744E+008 days)
    Half-Life from Model Lake : 2.289E+011  hours   (9.539E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0247          1.86         1000       
   Water     2.17            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  66.8            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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