ChemSpider 2D Image | 2-Undecanone 2,4-dinitrophenylhydrazone | C17H26N4O4

2-Undecanone 2,4-dinitrophenylhydrazone

  • Molecular FormulaC17H26N4O4
  • Average mass350.413 Da
  • Monoisotopic mass350.195404 Da
  • ChemSpider ID4654345

  • 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-(2-undecanyliden)hydrazin [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophenyl)-2-(2-undecanylidene)hydrazine [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophényl)-2-(2-undécanylidène)hydrazine [French] [ACD/IUPAC Name]
(2E)-2-Undecanone (2,4-dinitrophenyl)hydrazone
2-Undecanone 2,4-dinitrophenylhydrazone
2-Undecanone, 2-(2,4-dinitrophenyl)hydrazone, (2E)- [ACD/Index Name]
2,4-dinitro-N-[(E)-undecan-2-ylideneamino]aniline
2,4-dinitrophenylhydrazone 2-undecanone
2121-90-6 [RN]
2-undecanone (2,4-dinitrophenyl)hydrazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      2970 (estimated with error: 83) NIST Spectra mainlib_223703
      2988 (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: 2121906; 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: 1.2±0.1 g/cm3
Boiling Point: 467.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.5±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 95.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 144532.03
ACD/KOC (pH 5.5): 171660.61
ACD/LogD (pH 7.4): 7.09
ACD/BCF (pH 7.4): 145005.53
ACD/KOC (pH 7.4): 172223.00
Polar Surface Area: 116 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 296.1±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-017  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  0.3512
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.493E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -16.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3836
   Biowin2 (Non-Linear Model)     :   0.0662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1094
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3709
 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):  4.56E-012 Pa (3.42E-014 mm Hg)
  Log Koa (Koawin est  ): 21.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E+005 
       Octanol/air (Koa) model:  5.21E+008 
   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 =  12.5146 E-12 cm3/molecule-sec
      Half-Life =     0.855 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.256 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    :  3.712E+005
      Log Koc:  5.570 

 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 = 1.769 (BCF = 58.8)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.943E+015  hours   (1.226E+014 days)
    Half-Life from Model Lake :  3.21E+016  hours   (1.338E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000124        20.5         1000       
   Water     9.98            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.66            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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