ChemSpider 2D Image | (3-Fluoro-4-nitrophenyl)hydrazine | C6H6FN3O2

(3-Fluoro-4-nitrophenyl)hydrazine

  • Molecular FormulaC6H6FN3O2
  • Average mass171.129 Da
  • Monoisotopic mass171.044403 Da
  • ChemSpider ID10631439

More details:

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

(3-Fluor-4-nitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(3-Fluoro-4-nitrophenyl)hydrazine [ACD/IUPAC Name]
(3-Fluoro-4-nitrophényl)hydrazine [French] [ACD/IUPAC Name]
359714-68-4 [RN]
3-FLUORO-4-NITRO-PHENYL-HYDRAZINE
Hydrazine, (3-fluoro-4-nitrophenyl)- [ACD/Index Name]
3-fluoro-4-nitrophenylhydrazine
3-fluoro-4-nitrophenyl-hydrazine
MFCD00995902

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 335.6±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 156.7±25.1 °C
    Index of Refraction: 1.658
    Molar Refractivity: 41.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.77
    ACD/KOC (pH 5.5): 121.47
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.85
    ACD/KOC (pH 7.4): 123.26
    Polar Surface Area: 84 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 112.1±3.0 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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    Subcooled liquid VP: 0.00492 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):  3948
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8549e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.274E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -8.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4490
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2445  (months      )
   Biowin4 (Primary Survey Model) :   3.5059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3155
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3357
 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):  0.656 Pa (0.00492 mm Hg)
  Log Koa (Koawin est  ): 10.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-006 
       Octanol/air (Koa) model:  0.00403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000165 
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  0.244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6782 E-12 cm3/molecule-sec
      Half-Life =     1.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165
      Log Koc:  2.217 

 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 = 0.370 (BCF = 2.346)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.093E+007  hours   (8.719E+005 days)
    Half-Life from Model Lake : 2.283E+008  hours   (9.512E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000349        38.4         1000       
   Water     36.9            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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