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Search term: MF = 'C_{17}H_{13}FN_{2}O'
ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde | C17H13FN2O

1-(4-Fluorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC17H13FN2O
  • Average mass280.296 Da
  • Monoisotopic mass280.101196 Da
  • ChemSpider ID10825376

More details:

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

1-(4-Fluorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-(3-méthylphényl)-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-3-(3-methylphenyl)-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxaldehyde, 1-(4-fluorophenyl)-3-(3-methylphenyl)- [ACD/Index Name]
956571-56-5 [RN]
MFCD09040477 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 220.0±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 80.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 817.25
ACD/KOC (pH 5.5): 4229.26
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 817.25
ACD/KOC (pH 7.4): 4229.26
Polar Surface Area: 35 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 235.6±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-008  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  5.534
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.718E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -9.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1434
   Biowin2 (Non-Linear Model)     :   0.0231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1203  (months      )
   Biowin4 (Primary Survey Model) :   3.5849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4224
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2720
 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):  0.000321 Pa (2.41E-006 mm Hg)
  Log Koa (Koawin est  ): 13.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  20.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.252 
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6468 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.34 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7336
      Log Koc:  3.865 

 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 = 2.420 (BCF = 262.8)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.961E+008  hours   (1.234E+007 days)
    Half-Life from Model Lake : 3.231E+009  hours   (1.346E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       2.19e-005       6.31         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.85            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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