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Search term: XJWICODCRSXEBQ-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | N-(5-Methyl-2-pyridinyl)-2-oxo-2H-chromene-3-carboxamide | C16H12N2O3

N-(5-Methyl-2-pyridinyl)-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC16H12N2O3
  • Average mass280.278 Da
  • Monoisotopic mass280.084778 Da
  • ChemSpider ID1046834

More details:






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

2H-1-Benzopyran-3-carboxamide, N-(5-methyl-2-pyridinyl)-2-oxo- [ACD/Index Name]
N-(5-Methyl-2-pyridinyl)-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-(5-Methyl-2-pyridinyl)-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-(5-Méthyl-2-pyridinyl)-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
2-Oxo-2H-chromene-3-carboxylic acid (5-methyl-pyridin-2-yl)-amide
GNF-PF-25
N-(5-methyl(2-pyridyl))(2-oxochromen-3-yl)carboxamide
N-(5-methylpyridin-2-yl)-2-oxo-2H-chromene-3-carboxamide
N-(5-METHYLPYRIDIN-2-YL)-2-OXOCHROMENE-3-CARBOXAMIDE

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

A0911/0042686 [DBID]
ZINC01055169 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 576.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.3±30.1 °C
Index of Refraction: 1.676
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.60
ACD/KOC (pH 5.5): 333.52
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.81
ACD/KOC (pH 7.4): 336.47
Polar Surface Area: 68 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 203.2±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-008 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):  505.4
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4666.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -13.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8985
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7905  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4203
   Biowin6 (MITI Non-Linear Model):   0.1799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0322
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5948 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1298
      Log Koc:  3.113 

 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 = 0.652 (BCF = 4.487)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.853E+012  hours   (7.721E+010 days)
    Half-Life from Model Lake : 2.021E+013  hours   (8.422E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       3.7e-007        6.08         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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