ChemSpider 2D Image | 2-Pyrazolin-5-one, 1,3-diphenyl- | C15H12N2O

2-Pyrazolin-5-one, 1,3-diphenyl-

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID70920

More details:






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

1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-one
2,4-DIHYDRO-2,5-DIPHENYL-3H-PYRAZOL-3-ONE
2,5-Diphenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
2,5-Diphenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2,5-Diphényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
2,5-Diphenyl-2,4-dihydro-pyrazol-3-one
2-Pyrazolin-5-one, 1,3-diphenyl-
3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl- [ACD/Index Name]
4845-49-2 [RN]
1,3-Diphenyl-1H-pyrazol-5(4H)-one
More...

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

A2198/0092503 [DBID]
AI3-16510 [DBID]
BAS 00581028 [DBID]
CCRIS 4693 [DBID]
EU-0018942 [DBID]
Maybridge1_001527 [DBID]
NSC 59778 [DBID]
NSC59778 [DBID]
ZINC03844429 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13126]
    • Safety:

      20/21/22 Novochemy [NC-13126]
      20/21/36/37/39 Novochemy [NC-13126]
      GHS07; GHS09 Novochemy [NC-13126]
      H304; H332 Novochemy [NC-13126]
      P301+P310; P337+P313 Novochemy [NC-13126]
      R22 Novochemy [NC-13126]
      Warning Novochemy [NC-13126]
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 368.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.8±23.2 °C
Index of Refraction: 1.633
Molar Refractivity: 71.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.88
ACD/KOC (pH 5.5): 512.80
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.88
ACD/KOC (pH 7.4): 512.87
Polar Surface Area: 33 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 201.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-007  (Modified Grain method)
    Subcooled liquid VP: 6.64E-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):  16.68
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.461E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -6.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8912
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1111
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1981
 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):  0.000885 Pa (6.64E-006 mm Hg)
  Log Koa (Koawin est  ): 10.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00339 
       Octanol/air (Koa) model:  0.00661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2637 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5463
      Log Koc:  3.737 

 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 = 2.210 (BCF = 162.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+005  hours   (6843 days)
    Half-Life from Model Lake : 1.792E+006  hours   (7.466E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0418          14.9         1000       
   Water     11.7            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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