ChemSpider 2D Image | N'-[(1E)-Dodecylidene]-2,4-dinitrobenzohydrazide | C19H28N4O5

N'-[(1E)-Dodecylidene]-2,4-dinitrobenzohydrazide

  • Molecular FormulaC19H28N4O5
  • Average mass392.449 Da
  • Monoisotopic mass392.205963 Da
  • ChemSpider ID7869951

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 2,4-dinitro-, 2-[(1E)-dodecylidene]hydrazide [ACD/Index Name]
N'-[(1E)-Dodecyliden]-2,4-dinitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-Dodecylidene]-2,4-dinitrobenzohydrazide [ACD/IUPAC Name]
N'-[(1E)-Dodécylidène]-2,4-dinitrobenzohydrazide [French] [ACD/IUPAC Name]
2,4-Dinitro-benzoic acid dodecylidene-hydrazide
N-((1E)-1-azatridec-1-enyl)(2,4-dinitrophenyl)carboxamide

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

A0418/0019309 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.561
Molar Refractivity: 105.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24174.02
ACD/KOC (pH 5.5): 47773.00
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24158.00
ACD/KOC (pH 7.4): 47741.33
Polar Surface Area: 133 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 326.4±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-012  (Modified Grain method)
    Subcooled liquid VP: 7.26E-010 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):  0.03563
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0089874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.783E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -10.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0591
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3621
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1816
 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):  9.68E-008 Pa (7.26E-010 mm Hg)
  Log Koa (Koawin est  ): 15.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31 
       Octanol/air (Koa) model:  692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9333 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.096E+005
      Log Koc:  5.321 

 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 = 2.439 (BCF = 275)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.576E+008  hours   (2.323E+007 days)
    Half-Life from Model Lake : 6.083E+009  hours   (2.535E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.019           11.7         1000       
   Water     6.26            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  31.6            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

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