ChemSpider 2D Image | MFCD06739308 | C15H14N4O

MFCD06739308

  • Molecular FormulaC15H14N4O
  • Average mass266.298 Da
  • Monoisotopic mass266.116760 Da
  • ChemSpider ID5513750

More details:

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

[3,4'-Bi-1H-pyrazole]-4-carboxaldehyde, 1',5'-dimethyl-1-phenyl- [ACD/Index Name]
1',5'-dimethyl-1-phenyl-[3,4'-bipyrazole]-4-carbaldehyde
1',5'-DIMETHYL-1-PHENYL-1H,1'H-[3,4']BIPYRAZOLYL-4-CARBALDEHYDE
1',5'-Dimethyl-1-phenyl-1H,1'H-[3,4'-bipyrazole]-4-carbaldehyde
1',5'-Dimethyl-1-phenyl-1H,1'H-3,4'-bipyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
1',5'-Dimethyl-1-phenyl-1H,1'H-3,4'-bipyrazole-4-carbaldehyde [ACD/IUPAC Name]
1',5'-Diméthyl-1-phényl-1H,1'H-3,4'-bipyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1004451-74-4 [RN]
MFCD06739308
1',5'-Dimethyl-1-phenyl-1 H ,1' H -[3,4']bipyrazol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04299133 [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: 460.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.2±28.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 78.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.93
    ACD/KOC (pH 5.5): 504.66
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.93
    ACD/KOC (pH 7.4): 504.67
    Polar Surface Area: 53 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 215.1±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  150.8
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  551.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.366E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -11.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0882
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4307
   Biowin6 (MITI Non-Linear Model):   0.2225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0575
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 14.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  41.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2483 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  449.3
      Log Koc:  2.653 

 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 = 1.197 (BCF = 15.75)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.308E+010  hours   (9.616E+008 days)
    Half-Life from Model Lake : 2.518E+011  hours   (1.049E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       6.27e-007       2.33         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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