ChemSpider 2D Image | 3-(2-Fluorophenyl)-1H-pyrazole-5-carboxylic acid | C10H7FN2O2

3-(2-Fluorophenyl)-1H-pyrazole-5-carboxylic acid

  • Molecular FormulaC10H7FN2O2
  • Average mass206.173 Da
  • Monoisotopic mass206.049149 Da
  • ChemSpider ID925871

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-(2-fluorophenyl)- [ACD/Index Name]
3-(2-Fluorophenyl)-1H-pyrazole-5-carboxylic acid [ACD/IUPAC Name]
3-(2-Fluorphenyl)-1H-pyrazol-5-carbonsäure [German] [ACD/IUPAC Name]
5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid
5-(2-Fluorophenyl)-2H-pyrazole-3-carboxylic acid
859155-87-6 [RN]
Acide 3-(2-fluorophényl)-1H-pyrazole-5-carboxylique [French] [ACD/IUPAC Name]
MFCD05170202 [MDL number]
[859155-87-6] [RN]
1H-PYRAZOLE-3-CARBOXYLICACID, 5-(2-FLUOROPHENYL)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06804309 [DBID]
CCRIS 4693 [DBID]
NSC 620336 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 481.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 245.1±25.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 50.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.32
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 143.0±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-007  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  961.4
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  948.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.465E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -9.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0163
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5342
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6245
 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):  0.000968 Pa (7.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  0.0716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8356 E-12 cm3/molecule-sec
      Half-Life =     0.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.19
      Log Koc:  1.726 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+008  hours   (5.26E+006 days)
    Half-Life from Model Lake : 1.377E+009  hours   (5.738E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       7.55e-005       17.3         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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