ChemSpider 2D Image | 1-[5-(7-Chloro-2,3-dihydro[1,4]dioxino[2,3-g]quinolin-8-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone | C23H20ClN3O4

1-[5-(7-Chloro-2,3-dihydro[1,4]dioxino[2,3-g]quinolin-8-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

  • Molecular FormulaC23H20ClN3O4
  • Average mass437.876 Da
  • Monoisotopic mass437.114227 Da
  • ChemSpider ID3012791

More details:

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

1-[5-(7-Chlor-2,3-dihydro[1,4]dioxino[2,3-g]chinolin-8-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanon [German] [ACD/IUPAC Name]
1-[5-(7-Chloro-2,3-dihydro[1,4]dioxino[2,3-g]quinoléin-8-yl)-3-(4-méthoxyphényl)-4,5-dihydro-1H-pyrazol-1-yl]éthanone [French] [ACD/IUPAC Name]
1-[5-(7-Chloro-2,3-dihydro[1,4]dioxino[2,3-g]quinolin-8-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone [ACD/IUPAC Name]
Ethanone, 1-[5-(7-chloro-2,3-dihydro-1,4-dioxino[2,3-g]quinolin-8-yl)-4,5-dihydro-3-(4-methoxyphenyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
1-(5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1h-pyrazol-1-yl)ethan-1-one
1-(5-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
1-(5-{7-chloro-2H,3H-[1,4]dioxino[2,3-g]quinolin-8-yl}-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one
1-[3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
1-acetyl-5-(7-chloro(2H,3H-1,4-dioxino[5,6-g]quinolin-8-yl))-3-(4-methoxyphenyl)-2-pyrazoline
673438-53-4 [RN]

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

EU-0078740 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 602.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.2±34.3 °C
    Index of Refraction: 1.680
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.88
    ACD/KOC (pH 5.5): 719.97
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.88
    ACD/KOC (pH 7.4): 719.97
    Polar Surface Area: 73 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 304.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-013  (Modified Grain method)
    Subcooled liquid VP: 1.84E-010 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):  0.1732
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -14.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7524
   Biowin2 (Non-Linear Model)     :   0.8206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8505  (months      )
   Biowin4 (Primary Survey Model) :   3.2820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1091
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1863
 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):  2.45E-008 Pa (1.84E-010 mm Hg)
  Log Koa (Koawin est  ): 18.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  2.2E+006 
   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 = 147.6505 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.472E+006
      Log Koc:  6.393 

 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 = 2.916 (BCF = 825)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.943E+012  hours   (3.726E+011 days)
    Half-Life from Model Lake : 9.756E+013  hours   (4.065E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       4.78e-006       1.74         1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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