ChemSpider 2D Image | 2-(1-Ethyl-1H-pyrazol-4-yl)-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]-4-quinolinecarboxamide | C25H23N7O3

2-(1-Ethyl-1H-pyrazol-4-yl)-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]-4-quinolinecarboxamide

  • Molecular FormulaC25H23N7O3
  • Average mass469.495 Da
  • Monoisotopic mass469.186249 Da
  • ChemSpider ID12535371

More details:

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

2-(1-Ethyl-1H-pyrazol-4-yl)-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(1-Éthyl-1H-pyrazol-4-yl)-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(1-Ethyl-1H-pyrazol-4-yl)-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(1-ethyl-1H-pyrazol-4-yl)-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]- [ACD/Index Name]
[2-(1-ethylpyrazol-4-yl)(4-quinolyl)]-N-(7-morpholin-4-ylbenzo[2,3-c]1,2,5-oxadiazol-4-yl)carboxamide
2-(1-ethyl-1H-pyrazol-4-yl)-N-[7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-yl]quinoline-4-carboxamide
2-(1-Ethyl-1H-pyrazol-4-yl)-quinoline-4-carboxylic acid (7-morpholin-4-yl-benzo[1,2,5]oxadiazol-4-yl)-amide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.747
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.28
ACD/KOC (pH 5.5): 289.31
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.27
ACD/KOC (pH 7.4): 289.20
Polar Surface Area: 111 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 318.0±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-017  (Modified Grain method)
    Subcooled liquid VP: 5.75E-014 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):  0.00455
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  308.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -20.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1816
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8439  (months      )
   Biowin4 (Primary Survey Model) :   3.0780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4387
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4564
 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):  7.67E-012 Pa (5.75E-014 mm Hg)
  Log Koa (Koawin est  ): 25.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+005 
       Octanol/air (Koa) model:  7.06E+012 
   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 = 328.7529 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.425 Min
   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    :  1.35E+005
      Log Koc:  5.130 

 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 = 3.160 (BCF = 1447)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.46E+019  hours   (6.083E+017 days)
    Half-Life from Model Lake : 1.593E+020  hours   (6.636E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       1.3e-008        0.781        1000       
   Water     6.12            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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