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Search term: JJWKQXNHYDJXKF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MK-0873 | C25H18N4O3

MK-0873

  • Molecular FormulaC25H18N4O3
  • Average mass422.435 Da
  • Monoisotopic mass422.137878 Da
  • ChemSpider ID8095319

More details:

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

1,8-Naphthyridine-3-carboxamide, N-cyclopropyl-1,4-dihydro-1-[3-[2-(1-oxido-3-pyridinyl)ethynyl]phenyl]-4-oxo- [ACD/Index Name]
MK-0873
N-Cyclopropyl-1-{3-[(1-oxido-3-pyridinyl)ethinyl]phenyl}-4-oxo-1,4-dihydro-1,8-naphthyridin-3-carboxamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-1-{3-[(1-oxido-3-pyridinyl)ethynyl]phenyl}-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide [ACD/IUPAC Name]
N-Cyclopropyl-4-oxo-1-{3-[(1-oxydo-3-pyridinyl)éthynyl]phényl}-1,4-dihydro-1,8-naphtyridine-3-carboxamide [French] [ACD/IUPAC Name]
1,8-Naphthyridine-3-carboxamide,N-cyclopropyl-1,4-dihydro-1-[3-[2-(1-oxido-3-pyridinyl)ethynyl]phenyl]-4-oxo-
4-Oxo-1-[3-(1-oxy-pyridin-3-ylethynyl)-phenyl]-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid cyclopropylamide
500355-52-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485629/
N-cyclopropyl-1-[3-[2-(1-oxido-3-pyridin-1-iumyl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K4KAC9XCCO [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 772.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 420.8±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 85.29
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.51
ACD/KOC (pH 7.4): 85.43
Polar Surface Area: 88 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 315.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-016  (Modified Grain method)
    Subcooled liquid VP: 8.77E-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):  1.759
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4743 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.263E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4031
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7177  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2731
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8813
 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):  1.17E-011 Pa (8.77E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7723 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.687 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.607000 E-17 cm3/molecule-sec
      Half-Life =     1.888 Days (at 7E11 mol/cm3)
      Half-Life =     45.311 Hrs
   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    :  1.336E+005
      Log Koc:  5.126 

 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 = 1.250 (BCF = 17.8)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.693E+013  hours   (1.539E+012 days)
    Half-Life from Model Lake : 4.029E+014  hours   (1.679E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00119         4.8          1000       
   Water     4.62            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.703           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

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