ChemSpider 2D Image | (2E)-2-Butanone (2,4-dinitrophenyl)hydrazone | C10H12N4O4

(2E)-2-Butanone (2,4-dinitrophenyl)hydrazone

  • Molecular FormulaC10H12N4O4
  • Average mass252.227 Da
  • Monoisotopic mass252.085861 Da
  • ChemSpider ID7838476
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-1-(2-Butanyliden)-2-(2,4-dinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-(2-Butanylidene)-2-(2,4-dinitrophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-(2-Butanylidène)-2-(2,4-dinitrophényl)hydrazine [French] [ACD/IUPAC Name]
(2E)-2-Butanone (2,4-dinitrophenyl)hydrazone
2-Butanone, 2-(2,4-dinitrophenyl)hydrazone, (2E)- [ACD/Index Name]
(E)-1-(BUTAN-2-YLIDENE)-2-(2,4-DINITROPHENYL)HYDRAZINE
1-(Butan-2-ylidene)-2-(2,4-dinitrophenyl)hydrazine
2-butanone 2,4-dinitrophenylhydrazone
2-Butanone, (2,4-dinitrophenyl)hydrazone
2-butanone2,4-dinitrophenylhydrazone
More...

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

AI3-16297 [DBID]
BRN 0754167 [DBID]
NSC 109807 [DBID]
NSC 404126 [DBID]
NSC109807 [DBID]
NSC404126 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2274 (estimated with error: 83) NIST Spectra mainlib_242329, replib_333942, replib_192049
      2356 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 205 C; CAS no: 958601; Active phase: OV-3; Carrier gas: Mixture; Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., Gas-liquid chromatography of 2,4-dinitrophenylhydrazones of carbonyl compounds; retention indices and molecular structure, Chromatographia, 8(6), 1975, 270-273.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2288 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 250 C; CAS no: 958601; Active phase: OV-1; Carrier gas: N2; Data type: Normal alkane RI; Authors: Linko, R.R.; Kallio, H.; Rainio, K., Gas-liquid chromatographic analysis of 2,4-dinitrophenylhydrazones of monocarbonyl compounds in carrots using glass capillary columns, J. Chromatogr., 155, 1978, 191-194.) NIST Spectra nist ri
    • Retention Index (Linear):

      2325.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 958601; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 381.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.8±30.7 °C
Index of Refraction: 1.604
Molar Refractivity: 63.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.88
ACD/KOC (pH 5.5): 1303.00
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.18
ACD/KOC (pH 7.4): 1305.43
Polar Surface Area: 116 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 183.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-014  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  1132
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.166E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -17.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3219
   Biowin2 (Non-Linear Model)     :   0.0433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1632
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2351
 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):  1.6E-009 Pa (1.2E-011 mm Hg)
  Log Koa (Koawin est  ): 18.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+003 
       Octanol/air (Koa) model:  1.37E+006 
   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 =   2.6232 E-12 cm3/molecule-sec
      Half-Life =     4.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5112
      Log Koc:  3.709 

 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 = 0.122 (BCF = 1.325)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+016  hours   (7.567E+014 days)
    Half-Life from Model Lake : 1.981E+017  hours   (8.255E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.4e-008        97.8         1000       
   Water     39.8            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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