ChemSpider 2D Image | 4-Oxo-4-(1',3',5-triphenyl-3,4-dihydro-1'H,2H-3,4'-bipyrazol-2-yl)butanoic acid | C28H24N4O3

4-Oxo-4-(1',3',5-triphenyl-3,4-dihydro-1'H,2H-3,4'-bipyrazol-2-yl)butanoic acid

  • Molecular FormulaC28H24N4O3
  • Average mass464.515 Da
  • Monoisotopic mass464.184845 Da
  • ChemSpider ID2384754

More details:

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

[4,5'-Bi-1H-pyrazole]-1'-butanoic acid, 4',5'-dihydro-γ-oxo-1,3,3'-triphenyl- [ACD/Index Name]
4-Oxo-4-(1',3',5-triphenyl-3,4-dihydro-1'H,2H-3,4'-bipyrazol-2-yl)butanoic acid [ACD/IUPAC Name]
4-Oxo-4-(1',3',5-triphenyl-3,4-dihydro-1'H,2H-3,4'-bipyrazol-2-yl)butansäure [German] [ACD/IUPAC Name]
Acide 4-oxo-4-(1',3',5-triphényl-3,4-dihydro-1'H,2H-3,4'-bipyrazol-2-yl)butanoïque [French] [ACD/IUPAC Name]
391868-28-3 [RN]
4-[3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
4-oxo-4-(1,3,5-triphenyl-3,4-dihydro-1h,2h-[3,4-bipyrazol]-2-yl)butanoic acid
4-oxo-4-(1',3',5-triphenyl-3,4-dihydro-1'H,2H-[3,4'-bipyrazol]-2-yl)butanoic acid
4-Oxo-4-(5,1',3'-triphenyl-3,4-dihydro-1'H-[3,4']bipyrazolyl-2-yl)-butyric acid
4-oxo-4-{1',3',5-triphenyl-3,4-dihydro-1'H,2H-[3,4'-bipyrazole]-2-yl}butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01416580 [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: 685.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.6±3.0 kJ/mol
    Flash Point: 368.6±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 135.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 93.62
    ACD/KOC (pH 5.5): 525.24
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 1.50
    ACD/KOC (pH 7.4): 8.39
    Polar Surface Area: 88 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 363.1±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-016  (Modified Grain method)
    Subcooled liquid VP: 3.81E-013 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):  0.05202
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.842E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -19.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9834
   Biowin2 (Non-Linear Model)     :   0.9208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2484
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1156
 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):  5.08E-011 Pa (3.81E-013 mm Hg)
  Log Koa (Koawin est  ): 24.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E+004 
       Octanol/air (Koa) model:  1.64E+012 
   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 =  98.3656 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.305 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    :  1.155E+006
      Log Koc:  6.063 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+018  hours   (1.112E+017 days)
    Half-Life from Model Lake :  2.91E+019  hours   (1.213E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       1.46e-008       2.61         1000       
   Water     7.58            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 2.33e+003 hr

    Click to predict properties on the Chemicalize site


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