ChemSpider 2D Image | 4,4'-propane-1,1-diylbis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one) | C25H28N4O2

4,4'-propane-1,1-diylbis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)

  • Molecular FormulaC25H28N4O2
  • Average mass416.515 Da
  • Monoisotopic mass416.221222 Da
  • ChemSpider ID572702

More details:

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

3H-Pyrazol-3-one, 4,4'-propylidenebis[1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4,4'-(1,1-Propandiyl)bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on) [German] [ACD/IUPAC Name]
4,4'-(1,1-Propanediyl)bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one) [ACD/IUPAC Name]
4,4'-(1,1-Propanediyl)bis(1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one) [French] [ACD/IUPAC Name]
4,4'-propane-1,1-diylbis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one
61358-28-9 [RN]

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

MLS000079466 [DBID]
SMR000039672 [DBID]
ZINC02275486 [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: 532.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 212.6±25.2 °C
    Index of Refraction: 1.616
    Molar Refractivity: 121.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.79
    ACD/KOC (pH 5.5): 356.39
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.79
    ACD/KOC (pH 7.4): 356.41
    Polar Surface Area: 47 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 346.2±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-013  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  23.55
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.190E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -11.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8054
   Biowin2 (Non-Linear Model)     :   0.6665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4440
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2196
 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):  1.06E-008 Pa (7.98E-011 mm Hg)
  Log Koa (Koawin est  ): 14.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  282 
       Octanol/air (Koa) model:  33.4 
   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 =  77.5369 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  4.351E+005
      Log Koc:  5.639 

 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 = 1.114 (BCF = 12.99)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+010  hours   (1.208E+009 days)
    Half-Life from Model Lake : 3.164E+011  hours   (1.318E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00619         1.19         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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