Found 333 results

Search term: MF = 'C_{19}H_{13}N_{5}O_{2}'
ChemSpider 2D Image | 8-Methyl-2,5-dioxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile | C19H13N5O2

8-Methyl-2,5-dioxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile

  • Molecular FormulaC19H13N5O2
  • Average mass343.339 Da
  • Monoisotopic mass343.106934 Da
  • ChemSpider ID1443356

More details:

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

2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile, 1,5-dihydro-8-methyl-2,5-dioxo-1-(3-pyridinylmethyl)- [ACD/Index Name]
8-Methyl-2,5-dioxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carbonitril [German] [ACD/IUPAC Name]
8-Methyl-2,5-dioxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile [ACD/IUPAC Name]
8-Méthyl-2,5-dioxo-1-(3-pyridinylméthyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile [French] [ACD/IUPAC Name]
6-Methyl-2,10-dioxo-1-pyridin-3-ylmethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carbonitrile
879956-40-8 [RN]
8-methyl-2,5-dioxo-1-(3-pyridylmethyl)-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidine-3-carbonitrile
8-methyl-2,5-dioxo-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile
8-methyl-2,5-dioxo-1-(pyridin-3-ylmethyl)dipyrido[1,2-d:3',4'-f]pyrimidine-3-carbonitrile

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 575.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.6±32.9 °C
    Index of Refraction: 1.723
    Molar Refractivity: 97.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.11
    ACD/KOC (pH 5.5): 35.93
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.28
    ACD/KOC (pH 7.4): 41.62
    Polar Surface Area: 90 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 61.2±7.0 dyne/cm
    Molar Volume: 245.8±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-013  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  2756
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7786e+005 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.590E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1568
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0354  (months      )
   Biowin4 (Primary Survey Model) :   3.6793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0156
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4213
 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):  2.15E-008 Pa (1.61E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  140 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.8958 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.305500 E-17 cm3/molecule-sec
      Half-Life =     0.216 Days (at 7E11 mol/cm3)
      Half-Life =      5.184 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    :  2.956E+004
      Log Koc:  4.471 

 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:  8.59E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.263E+013  hours   (5.263E+011 days)
    Half-Life from Model Lake : 1.378E+014  hours   (5.741E+012 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       9.37e-006       1.34         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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