ChemSpider 2D Image | (2Z,2'E)-2,2'-(6-Nitro-1,4-dihydroquinoxaline-2,3-diylidene)bis[1-(4-chlorophenyl)ethanone] | C24H15Cl2N3O4

(2Z,2'E)-2,2'-(6-Nitro-1,4-dihydroquinoxaline-2,3-diylidene)bis[1-(4-chlorophenyl)ethanone]

  • Molecular FormulaC24H15Cl2N3O4
  • Average mass480.300 Da
  • Monoisotopic mass479.043976 Da
  • ChemSpider ID4655712

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,2'E)-2,2'-(6-Nitro-1,4-dihydrochinoxalin-2,3-diyliden)bis[1-(4-chlorphenyl)ethanon] [German] [ACD/IUPAC Name]
(2Z,2'E)-2,2'-(6-Nitro-1,4-dihydroquinoxaline-2,3-diylidene)bis[1-(4-chlorophenyl)ethanone] [ACD/IUPAC Name]
(2Z,2'E)-2,2'-(6-Nitro-1,4-dihydroquinoxaline-2,3-diylidène)bis[1-(4-chlorophényl)éthanone] [French] [ACD/IUPAC Name]
Ethanone, 2,2'-(1,4-dihydro-6-nitro-2,3-quinoxalinediylidene)bis[1-(4-chlorophenyl)-, (2Z,2'E)- [ACD/Index Name]
(2Z)-1-(4-chlorophenyl)-2-[(3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-6-nitro-1,4-dihydroquinoxalin-2-ylidene]ethanone
370072-74-5 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 579.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.5±30.1 °C
    Index of Refraction: 1.744
    Molar Refractivity: 128.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 5.65
    ACD/BCF (pH 5.5): 11611.71
    ACD/KOC (pH 5.5): 28264.14
    ACD/LogD (pH 7.4): 5.65
    ACD/BCF (pH 7.4): 11612.21
    ACD/KOC (pH 7.4): 28265.35
    Polar Surface Area: 104 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 72.6±3.0 dyne/cm
    Molar Volume: 317.3±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.04645
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064132 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 :   7.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.435E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -17.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6048
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2401  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4545  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8692
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7187
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 22.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  3.08E+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 =  22.7013 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.654 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    :  7.408E+004
      Log Koc:  4.870 

 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 = 1.998 (BCF = 99.52)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+016  hours   (7.053E+014 days)
    Half-Life from Model Lake : 1.847E+017  hours   (7.695E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       2.03e-008       8.48         1000       
   Water     3.48            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  6.57            3.89e+004    0          
     Persistence Time: 8.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement