ChemSpider 2D Image | 3,3-Dimethyl-2-butanone 2-(2,4-dinitrophenyl)hydrazone | C12H16N4O4

3,3-Dimethyl-2-butanone 2-(2,4-dinitrophenyl)hydrazone

  • Molecular FormulaC12H16N4O4
  • Average mass280.280 Da
  • Monoisotopic mass280.117157 Da
  • ChemSpider ID4510704

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(3,3-Dimethyl-2-butanyliden)-2-(2,4-dinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-(3,3-Dimethyl-2-butanylidene)-2-(2,4-dinitrophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-(3,3-Diméthyl-2-butanylidène)-2-(2,4-dinitrophényl)hydrazine [French] [ACD/IUPAC Name]
(1E)-1-(3,3-dimethylbutan-2-ylidene)-2-(2,4-dinitrophenyl)hydrazine
2-butanone, 3,3-dimethyl-, (2,4-dinitrophenyl)hydrazone
2-Butanone, 3,3-dimethyl-, 2-(2,4-dinitrophenyl)hydrazone, (2E)- [ACD/Index Name]
3,3-Dimethyl-2-butanone 2-(2,4-dinitrophenyl)hydrazone
964-53-4 [RN]
N-(2,4-Dinitro-phenyl)-N'-(1,2,2-trimethyl-propylidene)-hydrazine
((1E)-2,3,3-trimethyl-1-azabut-1-enyl)(2,4-dinitrophenyl)amine
More...

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

BAS 01022826 [DBID]
ZINC04265440 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2433 (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: 964534; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 394.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.1±30.7 °C
Index of Refraction: 1.575
Molar Refractivity: 72.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 471.57
ACD/KOC (pH 5.5): 2849.42
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 473.73
ACD/KOC (pH 7.4): 2862.46
Polar Surface Area: 116 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 219.4±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-014  (Modified Grain method)
    Subcooled liquid VP: 5.24E-012 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):  141.7
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.209E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -17.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1247
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1958  (months      )
   Biowin4 (Primary Survey Model) :   3.1801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2276
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7545
 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):  6.99E-010 Pa (5.24E-012 mm Hg)
  Log Koa (Koawin est  ): 19.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+003 
       Octanol/air (Koa) model:  5.78E+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 =   1.8089 E-12 cm3/molecule-sec
      Half-Life =     5.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.954 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    :  1.166E+004
      Log Koc:  4.067 

 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 = 0.793 (BCF = 6.21)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+016  hours   (4.526E+014 days)
    Half-Life from Model Lake : 1.185E+017  hours   (4.937E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.79e-007       142          1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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