ChemSpider 2D Image | 118286 | C9H9NO2

118286

  • Molecular FormulaC9H9NO2
  • Average mass163.173 Da
  • Monoisotopic mass163.063324 Da
  • ChemSpider ID63955

More details:



Featured data source



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

1,1'-(2,6-Pyridindiyl)diethanon [German] [ACD/IUPAC Name]
1,1'-(2,6-Pyridinediyl)diethanone [ACD/IUPAC Name]
1,1'-(2,6-Pyridinediyl)diéthanone [French] [ACD/IUPAC Name]
1,1'-Pyridin-2,6-diyldiethanon
1,1'-pyridine-2,6-diyldiethanone
1129-30-2 [RN]
118286
2,6-Diacetylpyridine
214-442-9 [EINECS]
Ethanone, 1,1'-(2,6-pyridinediyl)bis- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006304 [DBID]
31547_FLUKA [DBID]
CCRIS 4693 [DBID]
D8801_ALDRICH [DBID]
NSC63355 [DBID]
ZINC01081261 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 287.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 131.9±29.6 °C
Index of Refraction: 1.521
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.23
ACD/KOC (pH 5.5): 61.83
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.23
ACD/KOC (pH 7.4): 61.83
Polar Surface Area: 47 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 145.7±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00374  (Modified Grain method)
    Subcooled liquid VP: 0.00896 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):  4.778e+004
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -9.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5290
   Biowin2 (Non-Linear Model)     :   0.1356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4541
   Biowin6 (MITI Non-Linear Model):   0.3592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2479
 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):  1.19 Pa (0.00896 mm Hg)
  Log Koa (Koawin est  ): 9.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-006 
       Octanol/air (Koa) model:  0.000379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.07E-005 
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  0.0295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5115 E-12 cm3/molecule-sec
      Half-Life =    20.912 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.9
      Log Koc:  1.111 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.196E+007  hours   (1.332E+006 days)
    Half-Life from Model Lake : 3.487E+008  hours   (1.453E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000324        502          1000       
   Water     45.5            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr




                    

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