ChemSpider 2D Image | MFCD00391595 | C16H24N4O4

MFCD00391595

  • Molecular FormulaC16H24N4O4
  • Average mass336.386 Da
  • Monoisotopic mass336.179749 Da
  • ChemSpider ID4509145

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-Decyliden-2-(2,4-dinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-Decylidene-2-(2,4-dinitrophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-Décylidène-2-(2,4-dinitrophényl)hydrazine [French] [ACD/IUPAC Name]
1527-95-3 [RN]
Caprinaldehyde-2,4-DNPH
DECANAL 2,4-DINITROPHENYLHYDRAZONE
Decanal, 2-(2,4-dinitrophenyl)hydrazone, (1E)- [ACD/Index Name]
Decyl aldehyde-2,4-DNPH
MFCD00391595
1-DECYLIDENE-2-(2,4-DINITROPHENYL)HYDRAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2951 (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: 1527953; 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: 469.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 238.0±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 91.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 117024.40
ACD/KOC (pH 5.5): 147706.70
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 117070.15
ACD/KOC (pH 7.4): 147764.45
Polar Surface Area: 116 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 280.9±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-016  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  4.16
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27073 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 :   2.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -16.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3903
   Biowin2 (Non-Linear Model)     :   0.0796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1188
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4572
 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):  8.44E-012 Pa (6.33E-014 mm Hg)
  Log Koa (Koawin est  ): 20.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E+005 
       Octanol/air (Koa) model:  4.79E+007 
   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 =  14.7335 E-12 cm3/molecule-sec
      Half-Life =     0.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.712 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    :  2.292E+005
      Log Koc:  5.360 

 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 = 1.878 (BCF = 75.44)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.827E+015  hours   (1.595E+014 days)
    Half-Life from Model Lake : 4.175E+016  hours   (1.74E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       5.4e-005        17.4         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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