ChemSpider 2D Image | 3-Acetyl-2,7-naphthyridine | C10H8N2O

3-Acetyl-2,7-naphthyridine

  • Molecular FormulaC10H8N2O
  • Average mass172.183 Da
  • Monoisotopic mass172.063660 Da
  • ChemSpider ID137230

More details:






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

1-(2,7-Naphthyridin-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,7-Naphthyridin-3-yl)ethanone [ACD/IUPAC Name]
1-(2,7-Naphtyridin-3-yl)éthanone [French] [ACD/IUPAC Name]
3-Acetyl-2,7-naphthyridine
73607-00-8 [RN]
Ethanone, 1-(2,7-naphthyridin-3-yl)- [ACD/Index Name]
1-(2,7-naphthyridin-3-yl)ethan-1-one
1-(2,7-Naphthyridin-3-yl)-Ethanone
1-(2,7-Naphthyridin-3-yl)ethanone, 9CI
1-[2,7]naphthyridin-3-yl-ethanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 344.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 166.4±28.8 °C
Index of Refraction: 1.629
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 72.57
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.79
ACD/KOC (pH 7.4): 72.59
Polar Surface Area: 43 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 141.5±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000206  (Modified Grain method)
    Subcooled liquid VP: 0.00109 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):  1.253e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.725E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6724
   Biowin2 (Non-Linear Model)     :   0.5276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3591
   Biowin6 (MITI Non-Linear Model):   0.2706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1125
 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):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 10.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  0.0231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9252 E-12 cm3/molecule-sec
      Half-Life =     5.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  513
      Log Koc:  2.710 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.685E+008  hours   (1.952E+007 days)
    Half-Life from Model Lake :  5.11E+009  hours   (2.129E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.74e-005       133          1000       
   Water     36              360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr




                    

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