ChemSpider 2D Image | Methyl [(4Z)-1-(4-fluorophenyl)-5-oxo-4-{1-[(3-pyridinylmethyl)amino]ethylidene}-4,5-dihydro-1H-pyrazol-3-yl]acetate | C20H19FN4O3

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

  • Molecular FormulaC20H19FN4O3
  • Average mass382.388 Da
  • Monoisotopic mass382.144104 Da
  • ChemSpider ID5002184

  • Double-bond stereo - Double-bond stereo

More details:

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

[(4Z)-1-(4-Fluorophényl)-5-oxo-4-{1-[(3-pyridinylméthyl)amino]éthylidène}-4,5-dihydro-1H-pyrazol-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-acetic acid, 1-(4-fluorophenyl)-4,5-dihydro-5-oxo-4-[1-[(3-pyridinylmethyl)amino]ethylidene]-, methyl ester, (4Z)- [ACD/Index Name]
Methyl [(4Z)-1-(4-fluorophenyl)-5-oxo-4-{1-[(3-pyridinylmethyl)amino]ethylidene}-4,5-dihydro-1H-pyrazol-3-yl]acetate [ACD/IUPAC Name]
Methyl-[(4Z)-1-(4-fluorphenyl)-5-oxo-4-{1-[(3-pyridinylmethyl)amino]ethyliden}-4,5-dihydro-1H-pyrazol-3-yl]acetat [German] [ACD/IUPAC Name]
(1-(4-Fluoro-phenyl)-5-oxo-4-{1-[(pyridin-3-ylmethyl)-amino]-ethylidene}-4,5-dihydro-1H-pyrazol-3-yl)-acetic acid methyl ester
(Z)-methyl 2-(1-(4-fluorophenyl)-5-oxo-4-(1-((pyridin-3-ylmethyl)amino)ethylidene)-4,5-dihydro-1H-pyrazol-3-yl)acetate
879058-05-6 [RN]
methyl ((4Z)-1-(4-fluorophenyl)-5-oxo-4-{1-[(pyridin-3-ylmethyl)amino]ethylidene}-4,5-dihydro-1H-pyrazol-3-yl)acetate
methyl [(4Z)-1-(4-fluorophenyl)-5-oxo-4-{1-[(pyridin-3-ylmethyl)amino]ethylidene}-4,5-dihydro-1H-pyrazol-3-yl]acetate
methyl 2-[(4Z)-1-(4-fluorophenyl)-5-oxo-4-[1-(pyridin-3-ylmethylamino)ethylidene]pyrazol-3-yl]acetate

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

ASN 15376416 [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: 528.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.6±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 102.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.32
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 8.28
    ACD/KOC (pH 7.4): 134.54
    Polar Surface Area: 84 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 296.0±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-011  (Modified Grain method)
    Subcooled liquid VP: 7.3E-009 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):  786.4
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6912.8 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 :   1.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.532E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -15.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0711
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8977  (months      )
   Biowin4 (Primary Survey Model) :   3.5630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0043
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9224
 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):  9.73E-007 Pa (7.3E-009 mm Hg)
  Log Koa (Koawin est  ): 17.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  1.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6063 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 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
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.477E+004
      Log Koc:  4.651 

 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 = 1.102 (BCF = 12.66)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.385E+013  hours   (3.91E+012 days)
    Half-Life from Model Lake : 1.024E+015  hours   (4.266E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.34e-008       2.31         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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