ChemSpider 2D Image | Ethyl 1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)-1-piperazinyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxylate | C19H23FN4O4

Ethyl 1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)-1-piperazinyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxylate

  • Molecular FormulaC19H23FN4O4
  • Average mass390.409 Da
  • Monoisotopic mass390.170319 Da
  • ChemSpider ID18421227

More details:

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

1-(4-Fluorophényl)-4-[4-(2-hydroxyéthyl)-1-pipérazinyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Pyridazinecarboxylic acid, 1-(4-fluorophenyl)-1,6-dihydro-4-[4-(2-hydroxyethyl)-1-piperazinyl]-6-oxo-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)-1-piperazinyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxylate [ACD/IUPAC Name]
Ethyl-1-(4-fluorphenyl)-4-[4-(2-hydroxyethyl)-1-piperazinyl]-6-oxo-1,6-dihydro-3-pyridazincarboxylat [German] [ACD/IUPAC Name]
922121-96-8 [RN]
ethyl 1-(4-fluorophenyl)-4-(4-(2-hydroxyethyl)piperazin-1-yl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
ethyl 1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-oxo-1,6-dihydropyridazine-3-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 539.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 280.3±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.63
Polar Surface Area: 86 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 290.2±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-011 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):  1441
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.346E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -17.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3259
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7200  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1699
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9459
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 18.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  3.72E+005 
   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 = 213.6827 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  451.9
      Log Koc:  2.655 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.548E+016  hours   (1.062E+015 days)
    Half-Life from Model Lake :  2.78E+017  hours   (1.158E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.94e-008       1.19         1000       
   Water     51.8            4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

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