ChemSpider 2D Image | 4-Chloro-5-[4-(4-ethoxybenzoyl)-1-piperazinyl]-2-phenyl-3(2H)-pyridazinone | C23H23ClN4O3

4-Chloro-5-[4-(4-ethoxybenzoyl)-1-piperazinyl]-2-phenyl-3(2H)-pyridazinone

  • Molecular FormulaC23H23ClN4O3
  • Average mass438.907 Da
  • Monoisotopic mass438.145874 Da
  • ChemSpider ID2260482

More details:

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

3(2H)-Pyridazinone, 4-chloro-5-[4-(4-ethoxybenzoyl)-1-piperazinyl]-2-phenyl- [ACD/Index Name]
4-Chlor-5-[4-(4-ethoxybenzoyl)-1-piperazinyl]-2-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4-Chloro-5-[4-(4-ethoxybenzoyl)-1-piperazinyl]-2-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
4-Chloro-5-[4-(4-éthoxybenzoyl)-1-pipérazinyl]-2-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4-Chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one
4-Chloro-5-[4-(4-ethoxy-benzoyl)-piperazin-1-yl]-2-phenyl-2H-pyridazin-3-one
4-CHLORO-5-[4-(4-ETHOXYBENZOYL)PIPERAZIN-1-YL]-2-PHENYLPYRIDAZIN-3-ONE
4-chloro-5-{4-[(4-ethoxyphenyl)carbonyl]piperazin-1-yl}-2-phenylpyridazin-3(2H)-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.7±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 120.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.44
ACD/KOC (pH 5.5): 683.49
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.40
ACD/KOC (pH 7.4): 693.70
Polar Surface Area: 65 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 335.1±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  19.72
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.651 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.217E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -13.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6921
   Biowin2 (Non-Linear Model)     :   0.3633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7109  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1404
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7782
 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-009 Pa (5.58E-011 mm Hg)
  Log Koa (Koawin est  ): 16.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  403 
       Octanol/air (Koa) model:  3.44E+003 
   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 = 156.7722 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 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    :  3.883E+004
      Log Koc:  4.589 

 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 = 1.057 (BCF = 11.39)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.684E+012  hours   (1.535E+011 days)
    Half-Life from Model Lake : 4.018E+013  hours   (1.674E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       3.35e-005       1.62         1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 3.88e+003 hr

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