ChemSpider 2D Image | 1,3-Di(2-pyridyl)-1,3-propanedione | C13H10N2O2

1,3-Di(2-pyridyl)-1,3-propanedione

  • Molecular FormulaC13H10N2O2
  • Average mass226.231 Da
  • Monoisotopic mass226.074234 Da
  • ChemSpider ID2010488

More details:

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

1,3-Bis(2-pyridyl)-1,3-propanedione
1,3-Di(2-pyridinyl)-1,3-propandion [German] [ACD/IUPAC Name]
1,3-Di(2-pyridinyl)-1,3-propanedione [ACD/IUPAC Name]
1,3-Di(2-pyridinyl)-1,3-propanedione [French] [ACD/IUPAC Name]
1,3-Di(2-pyridyl)-1,3-propanedione
1,3-di(pyridin-2-yl)propane-1,3-dione
1,3-di(pyridine-2-yl)propane-1,3-dione
1,3-di-2-pyridinyl-1,3-Propanedione
1,3-dipyridin-2-ylpropane-1,3-dione
1,3-Propanedione, 1,3-di-2-pyridinyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_006844 [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: 415.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 206.7±31.0 °C
Index of Refraction: 1.592
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.24
ACD/KOC (pH 5.5): 219.79
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 6.43
ACD/KOC (pH 7.4): 106.65
Polar Surface Area: 60 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 183.3±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-006  (Modified Grain method)
    Subcooled liquid VP: 6.97E-005 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):  2.432e+004
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6836e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.626E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -13.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3444
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2259  (months      )
   Biowin4 (Primary Survey Model) :   3.4394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3227
   Biowin6 (MITI Non-Linear Model):   0.1338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5970
 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):  0.00929 Pa (6.97E-005 mm Hg)
  Log Koa (Koawin est  ): 13.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000323 
       Octanol/air (Koa) model:  3.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1999 E-12 cm3/molecule-sec
      Half-Life =     8.914 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  335.6
      Log Koc:  2.526 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.931E+011  hours   (1.638E+010 days)
    Half-Life from Model Lake : 4.289E+012  hours   (1.787E+011 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       2.61e-008       214          1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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