ChemSpider 2D Image | 1-phenyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde | C15H11N3O

1-phenyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID766065

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

1H-Pyrazole-4-carboxaldehyde, 1-phenyl-3-(4-pyridinyl)- [ACD/Index Name]
1-Phenyl-3-(4-pyridinyl)-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
1-Phenyl-3-(4-pyridinyl)-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
1-Phényl-3-(4-pyridinyl)-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1-Phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carbaldehyde
1-phenyl-3-pyridin-4-yl-1H-pyrazole-4-carbaldehyde
MFCD01909781 [MDL number]
1-phenyl-3-(4-pyridyl)pyrazole-4-carbaldehyde
1-PHENYL-3-(PYRIDIN-4-YL)PYRAZOLE-4-CARBALDEHYDE
1-phenyl-3-pyridin-4-ylpyrazole-4-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00446146 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 452.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.5±25.9 °C
Index of Refraction: 1.648
Molar Refractivity: 74.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.43
ACD/KOC (pH 5.5): 559.28
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.51
ACD/KOC (pH 7.4): 560.15
Polar Surface Area: 48 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 206.1±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-008  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  372.8
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5757.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.490E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -12.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8870
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4306
   Biowin6 (MITI Non-Linear Model):   0.2341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8636
 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):  0.000392 Pa (2.94E-006 mm Hg)
  Log Koa (Koawin est  ): 14.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00765 
       Octanol/air (Koa) model:  236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.217 
       Mackay model           :  0.38 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9531 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2797
      Log Koc:  3.447 

 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 = 0.929 (BCF = 8.488)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.751E+011  hours   (1.146E+010 days)
    Half-Life from Model Lake : 3.001E+012  hours   (1.251E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       4.19e-008       7.56         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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