ChemSpider 2D Image | 2,5-Dioxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile | C20H14N4O2

2,5-Dioxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile

  • Molecular FormulaC20H14N4O2
  • Average mass342.351 Da
  • Monoisotopic mass342.111664 Da
  • ChemSpider ID1432264

More details:

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

2,5-Dioxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carbonitril [German] [ACD/IUPAC Name]
2,5-Dioxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile [ACD/IUPAC Name]
2,5-Dioxo-1-(2-phényléthyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile [French] [ACD/IUPAC Name]
2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile, 1,5-dihydro-2,5-dioxo-1-(2-phenylethyl)- [ACD/Index Name]
2,10-Dioxo-1-phenethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carbonitrile
2,5-dioxo-1-(2-phenylethyl)-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidine-3-carbonitrile
2,5-dioxo-1-(2-phenylethyl)dipyrido[1,2-d:3',4'-f]pyrimidine-3-carbonitrile
893700-31-7 [RN]

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

ChemDiv3_011929 [DBID]
ZINC02208845 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 556.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.3±32.9 °C
    Index of Refraction: 1.694
    Molar Refractivity: 99.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.27
    ACD/KOC (pH 5.5): 157.83
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.27
    ACD/KOC (pH 7.4): 157.83
    Polar Surface Area: 77 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 58.6±7.0 dyne/cm
    Molar Volume: 258.0±7.0 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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-010 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):  308.5
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  591.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -11.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4946
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1990  (months      )
   Biowin4 (Primary Survey Model) :   3.6358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0843
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0220
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 12.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8215 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.993750 E-17 cm3/molecule-sec
      Half-Life =     1.153 Days (at 7E11 mol/cm3)
      Half-Life =     27.677 Hrs
   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    :  2.042E+004
      Log Koc:  4.310 

 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 = 0.277 (BCF = 1.893)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.496E+010  hours   (6.235E+008 days)
    Half-Life from Model Lake : 1.632E+011  hours   (6.801E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00489         1.81         1000       
   Water     39.5            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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