ChemSpider 2D Image | 2-Oxoethyl (1E)-N-(2,4-dinitrophenyl)ethanehydrazonate | C10H10N4O6

2-Oxoethyl (1E)-N-(2,4-dinitrophenyl)ethanehydrazonate

  • Molecular FormulaC10H10N4O6
  • Average mass282.210 Da
  • Monoisotopic mass282.060028 Da
  • ChemSpider ID7851766

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-(2,4-Dinitrophényl)éthanehydrazonate de 2-oxoéthyle [French] [ACD/IUPAC Name]
2-Oxoethyl (1E)-N-(2,4-dinitrophenyl)ethanehydrazonate [ACD/IUPAC Name]
2-Oxoethyl-(1E)-N-(2,4-dinitrophenyl)ethanhydrazonat [German] [ACD/IUPAC Name]
Ethanehydrazonic acid, N-(2,4-dinitrophenyl)-, 2-oxoethyl ester, (1E)- [ACD/Index Name]
36638-45-6 [RN]
Acetaldehyde, (acetyloxy)-, 1-((2,4-dinitrophenyl)hydrazone)
GDNPH
Glycoaldehyde-2,4-dinitrophenylhydrazone acetate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 415.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.4±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.86
ACD/KOC (pH 5.5): 366.96
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.86
ACD/KOC (pH 7.4): 366.96
Polar Surface Area: 142 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 64.5±7.0 dyne/cm
Molar Volume: 188.2±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 2.54E-006 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):  2270
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27238 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Dinitrobenzenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -11.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2877
   Biowin2 (Non-Linear Model)     :   0.7621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0168
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1906
 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):  0.000339 Pa (2.54E-006 mm Hg)
  Log Koa (Koawin est  ): 11.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00886 
       Octanol/air (Koa) model:  0.113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  0.9 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4884 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.94
      Log Koc:  1.144 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.588E+009  hours   (2.328E+008 days)
    Half-Life from Model Lake : 6.096E+010  hours   (2.54E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.35e-006       3.98         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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