ChemSpider 2D Image | (2Z,2'Z)-2,2'-(Quinoxaline-2,3(1H,4H)-diylidene)bis(1-phenylethanone) | C24H18N2O2

(2Z,2'Z)-2,2'-(Quinoxaline-2,3(1H,4H)-diylidene)bis(1-phenylethanone)

  • Molecular FormulaC24H18N2O2
  • Average mass366.412 Da
  • Monoisotopic mass366.136841 Da
  • ChemSpider ID4495239

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,2'Z)-2,2'-(1,4-Dihydrochinoxalin-2,3-diyliden)bis(1-phenylethanon) [German] [ACD/IUPAC Name]
(2Z,2'Z)-2,2'-(1,4-Dihydroquinoxaline-2,3-diylidene)bis(1-phenylethanone) [ACD/IUPAC Name]
(2Z,2'Z)-2,2'-(1,4-Dihydroquinoxaline-2,3-diylidène)bis(1-phényléthanone) [French] [ACD/IUPAC Name]
(2Z,2'Z)-2,2'-(Quinoxaline-2,3(1H,4H)-diylidene)bis(1-phenylethanone)
150012-75-2 [RN]
Ethanone, 2,2'-(1,4-dihydro-2,3-quinoxalinediylidene)bis[1-phenyl-, (2Z,2'Z)- [ACD/Index Name]
(2Z)-2-[(3Z)-3-phenacylidene-1,4-dihydroquinoxalin-2-ylidene]-1-phenylethanone
(2Z)-2-[(3Z)-3-PHENACYLIDENE-1,4-DIHYDROQUINOXALIN-2-YLIDENE]-1-PHENYL-ETHANONE
(2Z,2'Z)-2,2'(1,4-dihydroquinoxaline-2,3-diylidene)bis(1-phenylethanone)
2,2'-(1,4-Dihydroquinoxaline-2,3-diylidene)bis(1-phenylethanone) [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS090403 [DBID]
AIDS-090403 [DBID]
BIM-0004620.P001 [DBID]
BIM-0014856.P001 [DBID]
CBMicro_004660 [DBID]
MLS000588744 [DBID]
SMR000174984 [DBID]
ZINC02250310 [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: 472.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 142.8±28.9 °C
    Index of Refraction: 1.728
    Molar Refractivity: 112.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 734.87
    ACD/KOC (pH 5.5): 3893.35
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 752.18
    ACD/KOC (pH 7.4): 3985.06
    Polar Surface Area: 58 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 281.6±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-011  (Modified Grain method)
    Subcooled liquid VP: 2.65E-009 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):  5.172
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.682 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 :   3.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -14.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3754
   Biowin2 (Non-Linear Model)     :   0.0350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1186  (months      )
   Biowin4 (Primary Survey Model) :   3.0677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3304
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5500
 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):  3.53E-007 Pa (2.65E-009 mm Hg)
  Log Koa (Koawin est  ): 18.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49 
       Octanol/air (Koa) model:  5.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9085 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.512 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.449E+004
      Log Koc:  4.389 

 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 = 1.146 (BCF = 13.99)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.202E+013  hours   (1.334E+012 days)
    Half-Life from Model Lake : 3.493E+014  hours   (1.456E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       8.69e-008       2.78         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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