ChemSpider 2D Image | 4,4'-(1,4-Phenylenedicarbonyl)bis(5-methyl-2-pentyl-2,4-dihydro-3H-pyrazol-3-one) | C26H34N4O4

4,4'-(1,4-Phenylenedicarbonyl)bis(5-methyl-2-pentyl-2,4-dihydro-3H-pyrazol-3-one)

  • Molecular FormulaC26H34N4O4
  • Average mass466.573 Da
  • Monoisotopic mass466.257996 Da
  • ChemSpider ID4324820

More details:

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

3H-Pyrazol-3-one, 4,4'-(1,4-phenylenedicarbonyl)bis[2,4-dihydro-5-methyl-2-pentyl- [ACD/Index Name]
4,4'-(1,4-Phenylendicarbonyl)bis(5-methyl-2-pentyl-2,4-dihydro-3H-pyrazol-3-on) [German] [ACD/IUPAC Name]
4,4'-(1,4-Phenylenedicarbonyl)bis(5-methyl-2-pentyl-2,4-dihydro-3H-pyrazol-3-one) [ACD/IUPAC Name]
4,4'-(1,4-Phénylènedicarbonyl)bis(5-méthyl-2-pentyl-2,4-dihydro-3H-pyrazol-3-one) [French] [ACD/IUPAC Name]
3-methyl-4-({4-[(3-methyl-5-oxo-1-pentyl(2-pyrazolin-4-yl))carbonyl]phenyl}carbonyl)-1-pentyl-2-pyrazolin-5-one
4,4'-(benzene-1,4-diyldicarbonyl)bis(5-methyl-2-pentyl-2,4-dihydro-3H-pyrazol-3-one)
4,4'-[1,4-phenylenedi(carbonyl)]bis(5-methyl-2-pentyl-2,4-dihydro-3H-pyrazol-3-one)
5-METHYL-4-[4-(3-METHYL-5-OXO-1-PENTYL-4H-PYRAZOLE-4-CARBONYL)BENZOYL]-2-PENTYL-4H-PYRAZOL-3-ONE

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

A2803/0118496 [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: 621.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.5±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 131.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 929.71
ACD/KOC (pH 5.5): 4616.63
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 405.85
ACD/KOC (pH 7.4): 2015.33
Polar Surface Area: 99 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 381.8±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-015  (Modified Grain method)
    Subcooled liquid VP: 2.75E-012 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):  0.005049
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.450E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -14.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7559
   Biowin2 (Non-Linear Model)     :   0.3025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0143
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9963
 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):  3.67E-010 Pa (2.75E-012 mm Hg)
  Log Koa (Koawin est  ): 20.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E+003 
       Octanol/air (Koa) model:  1.54E+008 
   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 =  50.5065 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.541 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    :  8.337E+004
      Log Koc:  4.921 

 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 = 1.797 (BCF = 62.7)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+013  hours   (7.083E+011 days)
    Half-Life from Model Lake : 1.854E+014  hours   (7.726E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.000184        5.08         1000       
   Water     2.55            900          1000       
   Soil      45              1.8e+003     1000       
   Sediment  52.5            8.1e+003     0          
     Persistence Time: 3.65e+003 hr

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