ChemSpider 2D Image | 3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl-4-(phenylazo)- | C16H14N4O

3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl-4-(phenylazo)-

  • Molecular FormulaC16H14N4O
  • Average mass278.309 Da
  • Monoisotopic mass278.116760 Da
  • ChemSpider ID14850402
  • Double-bond stereo - Double-bond stereo

More details:

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

3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl-4-(phenylazo)-
3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl-4-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
5-Methyl-2-phenyl-4-[(E)-phenyldiazenyl]-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-Methyl-2-phenyl-4-[(E)-phenyldiazenyl]-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
5-Méthyl-2-phényl-4-[(E)-phényldiazényl]-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4314-14-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.7±30.7 °C
Index of Refraction: 1.650
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.48
ACD/KOC (pH 5.5): 1247.62
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.48
ACD/KOC (pH 7.4): 1247.62
Polar Surface Area: 57 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 226.0±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-009  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  44.48
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6237.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6294
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4521
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2386
 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):  4.67E-005 Pa (3.5E-007 mm Hg)
  Log Koa (Koawin est  ): 11.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.699 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.1852 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.423 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2166
      Log Koc:  3.336 

 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 = 1.000 (BCF = 10)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.768E+007  hours   (4.07E+006 days)
    Half-Life from Model Lake : 1.066E+009  hours   (4.44E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.00035         2.55         1000       
   Water     16.1            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 1.64e+003 hr


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