ChemSpider 2D Image | Methyl (E)-[(1-hydroxy-4-oxido-2(1H)-quinoxalinylidene)methyl]diazenecarboxylate | C11H10N4O4

Methyl (E)-[(1-hydroxy-4-oxido-2(1H)-quinoxalinylidene)methyl]diazenecarboxylate

  • Molecular FormulaC11H10N4O4
  • Average mass262.221 Da
  • Monoisotopic mass262.070190 Da
  • ChemSpider ID2456
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-[(1-Hydroxy-4-oxydo-2(1H)-quinoxalinylidène)méthyl]diazènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Diazenecarboxylic acid, 2-[(1-hydroxy-4-oxido-2(1H)-quinoxalinylidene)methyl]-, methyl ester, (E)- [ACD/Index Name]
Methyl (E)-[(1-hydroxy-4-oxido-2(1H)-quinoxalinylidene)methyl]diazenecarboxylate [ACD/IUPAC Name]
Methyl-(E)-[(1-hydroxy-4-oxido-2(1H)-chinoxalinyliden)methyl]diazencarboxylat [German] [ACD/IUPAC Name]
6804-07-5 [RN]
Carbadox [Wiki]

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

ZINC00156806 [DBID]
  • Miscellaneous

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 417.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 206.3±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.49
ACD/LogD (pH 7.4): -1.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 181.2±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) =  -3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-017  (Modified Grain method)
    Subcooled liquid VP: 1.37E-014 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):  1e+006
       log Kow used: -3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8772 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.48  (KowWin est)
  Log Kaw used:  -20.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6222
   Biowin2 (Non-Linear Model)     :   0.3254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0283
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0970
 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):  1.83E-012 Pa (1.37E-014 mm Hg)
  Log Koa (Koawin est  ): 17.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+006 
       Octanol/air (Koa) model:  3.43E+004 
   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 =  36.5314 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  3542
      Log Koc:  3.549 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+019  hours   (6.824E+017 days)
    Half-Life from Model Lake : 1.787E+020  hours   (7.444E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.66e-008       5.44         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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