ChemSpider 2D Image | MFCD00627526 | C24H18N4O2

MFCD00627526

  • Molecular FormulaC24H18N4O2
  • Average mass394.425 Da
  • Monoisotopic mass394.142975 Da
  • ChemSpider ID2356486

More details:

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

3,3'-(1,4-PHENYLENE)BIS(1-PHENYL-1H-PYRAZOL-5(4H)-ONE)
3H-Pyrazol-3-one, 5,5'-(1,4-phenylene)bis[2,4-dihydro-2-phenyl- [ACD/Index Name]
5,5'-(1,4-Phenylen)bis(2-phenyl-2,4-dihydro-3H-pyrazol-3-on) [German] [ACD/IUPAC Name]
5,5'-(1,4-Phenylene)bis(2-phenyl-2,4-dihydro-3H-pyrazol-3-one) [ACD/IUPAC Name]
5,5'-(1,4-Phénylène)bis(2-phényl-2,4-dihydro-3H-pyrazol-3-one) [French] [ACD/IUPAC Name]
MFCD00627526
102755-75-9 [RN]
3-[4-(5-hydroxy-1-phenyl-1H-pyrazol-3-yl)phenyl]-1-phenyl-1H-pyrazol-5-ol
5,5'-benzene-1,4-diylbis(2-phenyl-2,4-dihydro-3H-pyrazol-3-one)
5-[4-(5-oxo-1-phenyl-4H-pyrazol-3-yl)phenyl]-2-phenyl-4H-pyrazol-3-one

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

BAS 00346513 [DBID]
ChemDiv1_002451 [DBID]
ZINC04016761 [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: 553.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 288.6±32.9 °C
    Index of Refraction: 1.696
    Molar Refractivity: 116.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.26
    ACD/KOC (pH 5.5): 524.54
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.26
    ACD/KOC (pH 7.4): 524.63
    Polar Surface Area: 65 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 301.7±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-014  (Modified Grain method)
    Subcooled liquid VP: 2.01E-011 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):  0.05866
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.672E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -9.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8159
   Biowin2 (Non-Linear Model)     :   0.7322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3068
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3036
 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):  2.68E-009 Pa (2.01E-011 mm Hg)
  Log Koa (Koawin est  ): 15.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+003 
       Octanol/air (Koa) model:  247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0894 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+006
      Log Koc:  6.033 

 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 = 3.585 (BCF = 3844)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+008  hours   (5.481E+006 days)
    Half-Life from Model Lake : 1.435E+009  hours   (5.979E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.12            8.26         1000       
   Water     6.22            900          1000       
   Soil      49.1            1.8e+003     1000       
   Sediment  44.5            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement