ChemSpider 2D Image | 5-Amino-4-[(E)-(2-fluorophenyl)diazenyl]-1,2-dihydro-3H-pyrazol-3-one | C9H8FN5O

5-Amino-4-[(E)-(2-fluorophenyl)diazenyl]-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC9H8FN5O
  • Average mass221.191 Da
  • Monoisotopic mass221.071289 Da
  • ChemSpider ID18343929

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-Pyrazol-3-one, 5-amino-4-[(E)-2-(2-fluorophenyl)diazenyl]-1,2-dihydro- [ACD/Index Name]
5-Amino-4-[(E)-(2-fluorophenyl)diazenyl]-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
5-Amino-4-[(E)-(2-fluorophényl)diazényl]-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
5-Amino-4-[(E)-(2-fluorphenyl)diazenyl]-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(E)-5-amino-4-((2-fluorophenyl)diazenyl)-1H-pyrazol-3-ol
791826-62-5 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.719
    Molar Refractivity: 53.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 34.24
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.69
    Polar Surface Area: 92 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 63.2±7.0 dyne/cm
    Molar Volume: 136.3±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-008  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  1589
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -11.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2557
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0275  (months      )
   Biowin4 (Primary Survey Model) :   3.5326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2812
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6317
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 10.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.0201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.617 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.7839 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  417.4
      Log Koc:  2.621 

 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 = 1.000 (BCF = 10)
       log Kow used: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.822E+009  hours   (3.676E+008 days)
    Half-Life from Model Lake : 9.624E+010  hours   (4.01E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.62e-006       2.56         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement