ChemSpider 2D Image | 3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazole-4-carbaldehyde | C17H12N2O3

3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazole-4-carbaldehyde

  • Molecular FormulaC17H12N2O3
  • Average mass292.289 Da
  • Monoisotopic mass292.084778 Da
  • ChemSpider ID5513747

More details:

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

1004451-69-7 [RN]
1H-Pyrazole-4-carboxaldehyde, 3-(1,3-benzodioxol-5-yl)-1-phenyl- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-phényl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-phenyl-1H-pyrazole-4-carboxaldehyde
3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazole-4-carbaldehyde
3-(1,3-benzodioxol-5-yl)-1-phenylpyrazole-4-carbaldehyde
3-(1,3-dioxaindan-5-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04299130 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.4±28.7 °C
    Index of Refraction: 1.669
    Molar Refractivity: 81.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.99
    ACD/KOC (pH 5.5): 953.56
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.99
    ACD/KOC (pH 7.4): 953.56
    Polar Surface Area: 53 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 218.0±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.85E-007 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):  18.18
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -12.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2849
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7818  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7381
   Biowin6 (MITI Non-Linear Model):   0.6887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5540
 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):  3.8E-005 Pa (2.85E-007 mm Hg)
  Log Koa (Koawin est  ): 16.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  4.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8128 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  871.2
      Log Koc:  2.940 

 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 = 1.892 (BCF = 77.91)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.348E+011  hours   (1.395E+010 days)
    Half-Life from Model Lake : 3.652E+012  hours   (1.522E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.12e-007       3.78         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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