ChemSpider 2D Image | Methyl [(4Z)-1-(4-fluorophenyl)-4-{1-[(2-furylmethyl)amino]ethylidene}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate | C19H18FN3O4

Methyl [(4Z)-1-(4-fluorophenyl)-4-{1-[(2-furylmethyl)amino]ethylidene}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate

  • Molecular FormulaC19H18FN3O4
  • Average mass371.362 Da
  • Monoisotopic mass371.128143 Da
  • ChemSpider ID5002176
  • Double-bond stereo - Double-bond stereo


More details:






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

[(4Z)-1-(4-Fluorophényl)-4-{1-[(2-furylméthyl)amino]éthylidène}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-acetic acid, 1-(4-fluorophenyl)-4-[1-[(2-furanylmethyl)amino]ethylidene]-4,5-dihydro-5-oxo-, methyl ester, (4Z)- [ACD/Index Name]
Methyl [(4Z)-1-(4-fluorophenyl)-4-{1-[(2-furylmethyl)amino]ethylidene}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate [ACD/IUPAC Name]
Methyl-[(4Z)-1-(4-fluorphenyl)-4-{1-[(2-furylmethyl)amino]ethyliden}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetat [German] [ACD/IUPAC Name]
(1-(4-Fluoro-phenyl)-4-{1-[(furan-2-ylmethyl)-amino]-ethylidene}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)-acetic acid methyl ester
(Z)-methyl 2-(1-(4-fluorophenyl)-4-(1-((furan-2-ylmethyl)amino)ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetate
879057-70-2 [RN]
methyl ((4Z)-1-(4-fluorophenyl)-4-{1-[(2-furylmethyl)amino]ethylidene}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetate
methyl [(4Z)-1-(4-fluorophenyl)-4-{1-[(furan-2-ylmethyl)amino]ethylidene}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate
methyl 2-[(4Z)-1-(4-fluorophenyl)-4-[1-(furan-2-ylmethylamino)ethylidene]-5-oxopyrazol-3-yl]acetate

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

ASN 15376406 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 489.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.7±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 96.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.44
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 16.48
    ACD/KOC (pH 7.4): 213.47
    Polar Surface Area: 84 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 281.7±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) =  3.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  497.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  211.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.42E-010  (Modified Grain method)
        Subcooled liquid VP: 3.25E-008 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):  7.627
           log Kow used: 3.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  401.83 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.29E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.191E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.26  (KowWin est)
      Log Kaw used:  -12.420  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.680
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0888
       Biowin2 (Non-Linear Model)     :   0.0005
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1362  (months      )
       Biowin4 (Primary Survey Model) :   3.5976  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0538
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3767
     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):  4.33E-006 Pa (3.25E-008 mm Hg)
      Log Koa (Koawin est  ): 15.680
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.692 
           Octanol/air (Koa) model:  1.17E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.962 
           Mackay model           :  0.982 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.3233 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.641 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): 0.972 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.427E+004
          Log Koc:  4.385 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.049E-003  L/mol-sec
      Kb Half-Life at pH 8:       5.424  years  
      Kb Half-Life at pH 7:      54.237  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.806 (BCF = 64.04)
           log Kow used: 3.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.215E+011  hours   (5.06E+009 days)
        Half-Life from Model Lake : 1.325E+012  hours   (5.521E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.62  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.47  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       1.78e-006       1.22         1000       
       Water     9.75            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.459           1.3e+004     0          
         Persistence Time: 2.77e+003 hr
    
    
    
    
                        

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