ChemSpider 2D Image | N'-[(E)-(4-Fluorophenyl)methylene]-2-(2-nitrophenoxy)acetohydrazide | C15H12FN3O4

N'-[(E)-(4-Fluorophenyl)methylene]-2-(2-nitrophenoxy)acetohydrazide

  • Molecular FormulaC15H12FN3O4
  • Average mass317.272 Da
  • Monoisotopic mass317.081177 Da
  • ChemSpider ID7949734

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-(2-nitrophenoxy)-, 2-[(1E)-(4-fluorophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(4-Fluorophenyl)methylene]-2-(2-nitrophenoxy)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Fluorophényl)méthylène]-2-(2-nitrophénoxy)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-Fluorphenyl)methylen]-2-(2-nitrophenoxy)acetohydrazid [German] [ACD/IUPAC Name]
(2-Nitro-phenoxy)-acetic acid (4-fluoro-benzylidene)-hydrazide
N'-[(E)-(4-fluorophenyl)methylidene]-2-(2-nitrophenoxy)acetohydrazide
N`-[(1E)-(4-FLUOROPHENYL)METHYLIDENE]-2-(2-NITROPHENOXY)ACETOHYDRAZIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.66
ACD/KOC (pH 5.5): 890.24
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.65
ACD/KOC (pH 7.4): 890.15
Polar Surface Area: 97 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 238.5±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-010  (Modified Grain method)
    Subcooled liquid VP: 7.13E-008 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):  22.56
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -10.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3866
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8634  (months      )
   Biowin4 (Primary Survey Model) :   3.3722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1013
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0957
 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):  9.51E-006 Pa (7.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  7.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3398 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.615E+004
      Log Koc:  4.417 

 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 = 1.323 (BCF = 21.06)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.058E+009  hours   (1.274E+008 days)
    Half-Life from Model Lake : 3.336E+010  hours   (1.39E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       3.35e-005       14.8         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement