ChemSpider 2D Image | 1,3-Dimethyl-6,7-di(2-pyridinyl)-2,4(1H,3H)-pteridinedione | C18H14N6O2

1,3-Dimethyl-6,7-di(2-pyridinyl)-2,4(1H,3H)-pteridinedione

  • Molecular FormulaC18H14N6O2
  • Average mass346.343 Da
  • Monoisotopic mass346.117828 Da
  • ChemSpider ID718237

More details:

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

1,3-Dimethyl-6,7-di(2-pyridinyl)-2,4(1H,3H)-pteridindion [German] [ACD/IUPAC Name]
1,3-Dimethyl-6,7-di(2-pyridinyl)-2,4(1H,3H)-pteridinedione [ACD/IUPAC Name]
1,3-Diméthyl-6,7-di(2-pyridinyl)-2,4(1H,3H)-ptéridinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pteridinedione, 1,3-dimethyl-6,7-di-2-pyridinyl- [ACD/Index Name]
1,3-dimethyl-6,7-dipyridin-2-ylpteridine-2,4-dione
180603-79-6 [RN]
AC1LGIZJ
MCULE-1203512393
MolPort-002-799-189

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

AB-323/13887227 [DBID]
ZINC00339446 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 548.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.6±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.08
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.51
    ACD/KOC (pH 5.5): 133.03
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.51
    ACD/KOC (pH 7.4): 133.03
    Polar Surface Area: 92 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 254.8±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-013  (Modified Grain method)
    Subcooled liquid VP: 7.11E-011 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):  342.4
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.582E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -18.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2735
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0054  (months      )
   Biowin4 (Primary Survey Model) :   3.3106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3187
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1956
 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):  9.48E-009 Pa (7.11E-011 mm Hg)
  Log Koa (Koawin est  ): 19.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  316 
       Octanol/air (Koa) model:  1.44E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0578 E-12 cm3/molecule-sec
      Half-Life =     2.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 0.454 (BCF = 2.842)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.255E+016  hours   (3.439E+015 days)
    Half-Life from Model Lake : 9.005E+017  hours   (3.752E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.68e-009       50.8         1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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