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

1-(2,5-Dimethylphenyl)-2,5-dioxo-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 ID17322824

More details:

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

1-(2,5-Dimethylphenyl)-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carbonitril [German] [ACD/IUPAC Name]
1-(2,5-Dimethylphenyl)-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile [ACD/IUPAC Name]
1-(2,5-Diméthylphényl)-2,5-dioxo-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-(2,5-dimethylphenyl)-1,5-dihydro-2,5-dioxo- [ACD/Index Name]
1-(2,5-Dimethyl-phenyl)-2,10-dioxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carbonitrile
1-(2,5-dimethylphenyl)-2,5-dioxo-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidine-3-carbonitrile
1-(2,5-dimethylphenyl)-2,5-dioxodipyrido[1,2-d:3',4'-f]pyrimidine-3-carbonitrile
891033-32-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.3±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 98.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.30
ACD/KOC (pH 5.5): 209.79
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.30
ACD/KOC (pH 7.4): 209.79
Polar Surface Area: 77 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 256.3±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-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):  168.6
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  620.89 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]:  1.940E-015 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)         :   1.4212
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1021  (months      )
   Biowin4 (Primary Survey Model) :   3.5624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1571
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6971
 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 (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       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 = 133.2186 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.850500 E-17 cm3/molecule-sec
      Half-Life =     1.347 Days (at 7E11 mol/cm3)
      Half-Life =     32.339 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    :  6017
      Log Koc:  3.779 

 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 = 0.514 (BCF = 3.265)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.585E+011  hours   (2.327E+010 days)
    Half-Life from Model Lake : 6.092E+012  hours   (2.539E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000123        1.82         1000       
   Water     32.8            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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