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Search term: DKYDIXRFERKMLU-UHFFFAOYAQ (Found by InChIKey (full match))
ChemSpider 2D Image | 2,2'-(1,4-Dihydroquinoxaline-2,3-diylidene)bis[1-(4-ethoxyphenyl)ethanone] | C28H26N2O4

2,2'-(1,4-Dihydroquinoxaline-2,3-diylidene)bis[1-(4-ethoxyphenyl)ethanone]

  • Molecular FormulaC28H26N2O4
  • Average mass454.517 Da
  • Monoisotopic mass454.189270 Da
  • ChemSpider ID4577689

More details:

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

2,2'-(1,4-Dihydrochinoxalin-2,3-diyliden)bis[1-(4-ethoxyphenyl)ethanon] [German] [ACD/IUPAC Name]
2,2'-(1,4-Dihydroquinoxaline-2,3-diylidene)bis[1-(4-ethoxyphenyl)ethanone] [ACD/IUPAC Name]
2,2'-(1,4-Dihydroquinoxaline-2,3-diylidène)bis[1-(4-éthoxyphényl)éthanone] [French] [ACD/IUPAC Name]
Ethanone, 2,2'-(1,4-dihydro-2,3-quinoxalinediylidene)bis[1-(4-ethoxyphenyl)- [ACD/Index Name]

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

NCI60_032304 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.2±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2231.17
ACD/KOC (pH 5.5): 8679.11
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2231.17
ACD/KOC (pH 7.4): 8679.13
Polar Surface Area: 77 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 362.6±3.0 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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-014  (Modified Grain method)
    Subcooled liquid VP: 3.94E-011 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):  0.1545
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40955 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -17.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3411
   Biowin2 (Non-Linear Model)     :   0.0249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7636  (months      )
   Biowin4 (Primary Survey Model) :   3.0850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1189
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5467
 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):  5.25E-009 Pa (3.94E-011 mm Hg)
  Log Koa (Koawin est  ): 21.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  571 
       Octanol/air (Koa) model:  1.19E+009 
   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 = 132.9062 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  4.221E+004
      Log Koc:  4.625 

 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 = 2.027 (BCF = 106.3)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.779E+015  hours   (2.408E+014 days)
    Half-Life from Model Lake : 6.304E+016  hours   (2.627E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       3.82e-008       1.83         1000       
   Water     7.36            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.81            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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