ChemSpider 2D Image | 3-Methyl-5-phenoxy-1-phenyl-1H-pyrazole-4-carbaldehyde | C17H14N2O2

3-Methyl-5-phenoxy-1-phenyl-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC17H14N2O2
  • Average mass278.305 Da
  • Monoisotopic mass278.105530 Da
  • ChemSpider ID1740132

More details:

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

1H-Pyrazole-4-carboxaldehyde, 3-methyl-5-phenoxy-1-phenyl- [ACD/Index Name]
30241-46-4 [RN]
3-Methyl-5-phenoxy-1-phenyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
3-Methyl-5-phenoxy-1-phenyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
3-Méthyl-5-phénoxy-1-phényl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
3-methyl-1-phenyl-5-phenoxypyrazole-4-carbaldehyde
3-methyl-5-phenoxy-1-phenylpyrazole-4-carbaldehyde
MFCD02711484 [MDL number]

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

MLS000391700 [DBID]
SMR000260735 [DBID]
ZINC03208011 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 421.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.6±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 568.84
    ACD/KOC (pH 5.5): 3263.06
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 568.84
    ACD/KOC (pH 7.4): 3263.06
    Polar Surface Area: 44 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 239.2±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  24.72
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -10.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3424
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6144
   Biowin6 (MITI Non-Linear Model):   0.5165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2470
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3217 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1940
      Log Koc:  3.288 

 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 = 1.844 (BCF = 69.81)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+009  hours   (5.043E+007 days)
    Half-Life from Model Lake :  1.32E+010  hours   (5.502E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       8.74e-006       4.19         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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