ChemSpider 2D Image | (2E)-1-(2,4-Dinitrophenyl)-2-(2-fluorobenzylidene)hydrazine | C13H9FN4O4

(2E)-1-(2,4-Dinitrophenyl)-2-(2-fluorobenzylidene)hydrazine

  • Molecular FormulaC13H9FN4O4
  • Average mass304.233 Da
  • Monoisotopic mass304.060791 Da
  • ChemSpider ID7858927

  • 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-fluorbenzyliden)hydrazin [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophenyl)-2-(2-fluorobenzylidene)hydrazine [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophényl)-2-(2-fluorobenzylidène)hydrazine [French] [ACD/IUPAC Name]
Benzaldehyde, 2-fluoro-, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]
2-fluorobenzaldehyde (2,4-dinitrophenyl)hydrazone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 459.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.7±28.7 °C
Index of Refraction: 1.637
Molar Refractivity: 74.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 835.09
ACD/KOC (pH 5.5): 4295.08
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 832.07
ACD/KOC (pH 7.4): 4279.57
Polar Surface Area: 116 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 207.9±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-006 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):  12.06
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8174
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7807  (months      )
   Biowin4 (Primary Survey Model) :   3.2055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5030
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2270
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.0404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.764 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5455 E-12 cm3/molecule-sec
      Half-Life =     1.929 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.441E+004
      Log Koc:  4.159 

 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 = 1.638 (BCF = 43.44)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.265E+006  hours   (2.61E+005 days)
    Half-Life from Model Lake : 6.835E+007  hours   (2.848E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.00136         46.3         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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