ChemSpider 2D Image | 5-Oxo-5-[3-phenyl-5-(6-quinoxalinyl)-4,5-dihydro-1H-pyrazol-1-yl]pentanoic acid | C22H20N4O3

5-Oxo-5-[3-phenyl-5-(6-quinoxalinyl)-4,5-dihydro-1H-pyrazol-1-yl]pentanoic acid

  • Molecular FormulaC22H20N4O3
  • Average mass388.419 Da
  • Monoisotopic mass388.153534 Da
  • ChemSpider ID2407958

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

1H-Pyrazole-1-pentanoic acid, 4,5-dihydro-δ-oxo-3-phenyl-5-(6-quinoxalinyl)- [ACD/Index Name]
5-[5-(6-Chinoxalinyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-5-oxopentansäure [German] [ACD/IUPAC Name]
5-Oxo-5-[3-phenyl-5-(6-quinoxalinyl)-4,5-dihydro-1H-pyrazol-1-yl]pentanoic acid [ACD/IUPAC Name]
5-oxo-5-[3-phenyl-5-(quinoxalin-6-yl)-4,5-dihydro-1H-pyrazol-1-yl]pentanoic acid
Acide 5-oxo-5-[3-phényl-5-(6-quinoxalinyl)-4,5-dihydro-1H-pyrazol-1-yl]pentanoïque [French] [ACD/IUPAC Name]
442649-91-4 [RN]
5-oxo-5-(3-phenyl-5-(quinoxalin-6-yl)-4,5-dihydro-1H-pyrazol-1-yl)pentanoic acid
5-Oxo-5-(3-phenyl-5-quinoxalin-6-yl-4,5-dihydro-pyrazol-1-yl)-pentanoic acid
5-oxo-5-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)pentanoic acid
AC1MKEI7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07354279 [DBID]
EU-0080001 [DBID]
MLS000548748 [DBID]
SMR000172355 [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: 635.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 338.2±34.3 °C
    Index of Refraction: 1.681
    Molar Refractivity: 109.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 3.56
    ACD/KOC (pH 5.5): 47.64
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 289.3±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.03E-010 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):  7.635
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -17.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7634
   Biowin2 (Non-Linear Model)     :   0.4838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0219
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2778
 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):  1.37E-008 Pa (1.03E-010 mm Hg)
  Log Koa (Koawin est  ): 20.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  218 
       Octanol/air (Koa) model:  4.66E+007 
   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 =  37.9301 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.384 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    :  2.996E+004
      Log Koc:  4.477 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.632E+015  hours   (2.763E+014 days)
    Half-Life from Model Lake : 7.235E+016  hours   (3.014E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       1.99e-008       6.77         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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