ChemSpider 2D Image | Isovaleraldehyde (2,4-dinitrophenyl)hydrazone | C11H14N4O4

Isovaleraldehyde (2,4-dinitrophenyl)hydrazone

  • Molecular FormulaC11H14N4O4
  • Average mass266.253 Da
  • Monoisotopic mass266.101501 Da
  • ChemSpider ID7843994
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-(2,4-Dinitrophenyl)-2-(3-methylbutyliden)hydrazin [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophenyl)-2-(3-methylbutylidene)hydrazine [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophényl)-2-(3-méthylbutylidène)hydrazine [French] [ACD/IUPAC Name]
2256-01-1 [RN]
Butanal, 3-methyl-, (2,4-dinitrophenyl)hydrazone
Butanal, 3-methyl-, 2-(2,4-dinitrophenyl)hydrazone, (1E)- [ACD/Index Name]
Butyraldehyde, 3-methyl-, (2,4-dinitrophenyl)hydrazone
Isovaleraldehyde (2,4-dinitrophenyl)hydrazone
Isovaleraldehyde, (2,4-dinitrophenyl)hydrazone
(1E)-3-Methylbutanal (2,4-dinitrophenyl)hydrazone
More...

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

NSC403614 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2332 (estimated with error: 83) NIST Spectra mainlib_237723, replib_31106, replib_251104
      2410 (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: 2256011; 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

Density: 1.3±0.1 g/cm3
Boiling Point: 406.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.3±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 67.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 254.92
ACD/KOC (pH 5.5): 1836.87
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.96
ACD/KOC (pH 7.4): 1837.20
Polar Surface Area: 116 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 199.6±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-014  (Modified Grain method)
    Subcooled liquid VP: 6.89E-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):  1543
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.706E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -17.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3153
   Biowin2 (Non-Linear Model)     :   0.0357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3063
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5668
 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):  9.19E-010 Pa (6.89E-012 mm Hg)
  Log Koa (Koawin est  ): 18.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E+003 
       Octanol/air (Koa) model:  5.82E+005 
   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 =   7.6598 E-12 cm3/molecule-sec
      Half-Life =     1.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.756 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    :  9000
      Log Koc:  3.954 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+016  hours   (5.856E+014 days)
    Half-Life from Model Lake : 1.533E+017  hours   (6.389E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.81e-007       33.5         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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