ChemSpider 2D Image | 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline | C24H18N4O

2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

  • Molecular FormulaC24H18N4O
  • Average mass378.426 Da
  • Monoisotopic mass378.148071 Da
  • ChemSpider ID9785308

More details:






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

2-({4-[4-(4-Pyridinyl)-1H-pyrazol-5-yl]phenoxy}methyl)chinolin [German] [ACD/IUPAC Name]
2-({4-[4-(4-Pyridinyl)-1H-pyrazol-5-yl]phénoxy}méthyl)quinoléine [French] [ACD/IUPAC Name]
2-({4-[4-(4-Pyridinyl)-1H-pyrazol-5-yl]phenoxy}methyl)quinoline [ACD/IUPAC Name]
2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
Quinoline, 2-[[4-[4-(4-pyridinyl)-1H-pyrazol-5-yl]phenoxy]methyl]- [ACD/Index Name]
2-((4-(4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl)quinoline
2-({4-[4-(pyridin-4-yl)-1H-pyrazol-5-yl]phenoxy}methyl)quinoline
2-[-4-(4-Pyridin-4-yl-2H-pyrazol-3-yl)-phenoxymethyl]-quinoline
2-{4-[4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline
871507-11-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 602.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 208.7±21.8 °C
Index of Refraction: 1.688
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 717.73
ACD/KOC (pH 5.5): 3782.58
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 765.78
ACD/KOC (pH 7.4): 4035.81
Polar Surface Area: 64 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 296.8±3.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-014  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  0.8235
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.678E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -15.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5447
   Biowin2 (Non-Linear Model)     :   0.1474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0906  (months      )
   Biowin4 (Primary Survey Model) :   3.3601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1844
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2164
 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):  5.24E-009 Pa (3.93E-011 mm Hg)
  Log Koa (Koawin est  ): 19.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  573 
       Octanol/air (Koa) model:  7.55E+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 =  95.2058 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.348 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    :  4.503E+006
      Log Koc:  6.654 

 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 = 2.639 (BCF = 435.5)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.546E+013  hours   (2.727E+012 days)
    Half-Life from Model Lake : 7.141E+014  hours   (2.975E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       3.24e-006       2.7          1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr




                    

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