ChemSpider 2D Image | TCMDC-123794 | C26H25FN4O4

TCMDC-123794

  • Molecular FormulaC26H25FN4O4
  • Average mass476.500 Da
  • Monoisotopic mass476.185974 Da
  • ChemSpider ID1769782

More details:






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

(1E)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-({[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}oxy)ethanimidic acid
1-(4-Fluorophényl)-2,5-diméthyl-1H-pyrrole-3-carboxylate de 2-[(1,5-diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 1-(4-fluorophenyl)-2,5-dimethyl-, 2-[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amino]-2-oxoethyl ester [ACD/Index Name]
2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-oxoethyl 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-oxoethyl-1-(4-fluorphenyl)-2,5-dimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
TCMDC-123794
  • Miscellaneous
    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.053871844 GlaxoSmithKline Malaria Set

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 130.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.81
ACD/KOC (pH 5.5): 1126.93
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.73
ACD/KOC (pH 7.4): 1126.27
Polar Surface Area: 84 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 371.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-016  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  1.507
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5304.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.163E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -16.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3325
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6975  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0024
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1728
 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):  7.44E-011 Pa (5.58E-013 mm Hg)
  Log Koa (Koawin est  ): 20.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+004 
       Octanol/air (Koa) model:  2.88E+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 = 115.8746 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.593E+005
      Log Koc:  5.414 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.849 (BCF = 70.61)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     3E+015  hours   (1.25E+014 days)
    Half-Life from Model Lake : 3.273E+016  hours   (1.364E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       2.84e-006       2.03         1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.343           3.89e+004    0          
     Persistence Time: 7.25e+003 hr




                    

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