ChemSpider 2D Image | 1,2-Diphenyl-3,5-pyrazolidinedione | C15H12N2O2


  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID16604

More details:

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

1,2-Diphenyl-3,5-dioxopyrazolidin [German]
1,2-Diphenyl-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
1,2-Diphenyl-3,5-pyrazolidinedione [ACD/IUPAC Name]
1,2-Diphényl-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
3,5-Pyrazolidinedione, 1,2-diphenyl- [ACD/Index Name]

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

BRN 0210835 [DBID]
ChemDiv3_004331 [DBID]
DA 339 [DBID]
G 14744 [DBID]
MLS000676764 [DBID]
SMR000271773 [DBID]
ZINC00316124 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 380.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 167.2±15.5 °C
Index of Refraction: 1.650
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.44
ACD/KOC (pH 5.5): 160.27
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.42
ACD/KOC (pH 7.4): 159.84
Polar Surface Area: 41 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 192.2±3.0 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) =  1.63
    Log Kow (Exper. database match) =  1.45
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-009  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  1327
       log Kow used: 1.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3351.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (exp database)
  Log Kaw used:  -7.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8836
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0635
   Biowin6 (MITI Non-Linear Model):   0.0349
 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):  4.65E-005 Pa (3.49E-007 mm Hg)
  Log Koa (Koawin est  ): 8.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0645 
       Octanol/air (Koa) model:  8.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.00637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1693 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1424
      Log Koc:  3.154 

 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 = 0.417 (BCF = 2.609)
       log Kow used: 1.45 (expkow database)

 Volatilization from Water:
    Henry LC:  2.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.407E+005  hours   (1.836E+004 days)
    Half-Life from Model Lake : 4.808E+006  hours   (2.003E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0837          10.2         1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.07e+003 hr


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