ChemSpider 2D Image | 1-(2-Methyl-1,6-naphthyridin-3-yl)ethanone | C11H10N2O

1-(2-Methyl-1,6-naphthyridin-3-yl)ethanone

  • Molecular FormulaC11H10N2O
  • Average mass186.210 Da
  • Monoisotopic mass186.079315 Da
  • ChemSpider ID2016951

More details:

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

1-(2-Methyl-1,6-naphthyridin-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(2-Methyl-1,6-naphthyridin-3-yl)ethanone [ACD/IUPAC Name]
1-(2-Méthyl-1,6-naphtyridin-3-yl)éthanone [French] [ACD/IUPAC Name]
52816-65-6 [RN]
Ethanone, 1-(2-methyl-1,6-naphthyridin-3-yl)- [ACD/Index Name]
[52816-65-6] [RN]
1-(2-methyl-[1,6]naphthyridin-3-yl)-ethanone
1-(2-Methyl-1,6-naphthyridin-3-yl)ethan-1-one
1-(2-Methyl-1,6-naphthyridin-3-yl)ethan-1-one, 3-Ethanoyl-2-methyl-1,6-naphthyridine
1-(2-Methyl-1,6-naphthyridin-3-yl)ethan-1-one; 3-Ethanoyl-2-methyl-1,6-naphthyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00202914 [DBID]
Peakdale1_000109 [DBID]
ZINC00154203 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 328.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 156.7±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.50
ACD/KOC (pH 5.5): 132.76
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.53
ACD/KOC (pH 7.4): 133.26
Polar Surface Area: 43 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 157.8±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000528 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):  3652
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-012  atm-m3/mole
   Group Method:   4.88E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.012E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -10.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7204
   Biowin2 (Non-Linear Model)     :   0.6198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3506
   Biowin6 (MITI Non-Linear Model):   0.2298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3889
 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):  0.0704 Pa (0.000528 mm Hg)
  Log Koa (Koawin est  ): 11.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-005 
       Octanol/air (Koa) model:  0.0726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4558 E-12 cm3/molecule-sec
      Half-Life =     4.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  848.2
      Log Koc:  2.928 

 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 = -0.505 (BCF = 0.3126)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.637E+008  hours   (6.822E+006 days)
    Half-Life from Model Lake : 1.786E+009  hours   (7.442E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.87e-005       105          1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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