ChemSpider 2D Image | 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde | C17H14N2O2

3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde

  • Molecular FormulaC17H14N2O2
  • Average mass278.305 Da
  • Monoisotopic mass278.105530 Da
  • ChemSpider ID692982

More details:

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

1H-Pyrazole-4-carboxaldehyde, 3-(4-methoxyphenyl)-1-phenyl- [ACD/Index Name]
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-1-phényl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxaldehyde
3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
36640-42-3 [RN]
MFCD01131646 [MDL number]
[36640-42-3] [RN]
1H-Pyrazole-4-carboxaldehyde,3-(4-methoxyphenyl)-1-phenyl-
More...

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

BAS 02104506 [DBID]
ZINC00293735 [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: 472.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.6±27.3 °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: 3.63
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 338.18
    ACD/KOC (pH 5.5): 2248.91
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 338.18
    ACD/KOC (pH 7.4): 2248.91
    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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  21.08
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.142E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1597
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5734
   Biowin6 (MITI Non-Linear Model):   0.4448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3210
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 14.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  94.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5023 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1991
      Log Koc:  3.299 

 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 = 1.906 (BCF = 80.58)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.426E+009  hours   (2.677E+008 days)
    Half-Life from Model Lake :  7.01E+010  hours   (2.921E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       2.28e-006       5.19         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement