N-[(2E)-3-Cyano-10-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]isonicotinamide

Molecular FormulaC₂₄H₂₀N₆O₃
Average mass440.454 Da
Monoisotopic mass440.159698 Da
ChemSpider ID3233623

- Double-bond stereo

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Names and Synonyms

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

4-Pyridinecarboxamide, N-[(2E)-3-cyano-1,5-dihydro-10-methyl-5-oxo-1-[(tetrahydro-2-furanyl)methyl]-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]- [ACD/Index Name]

N-[(2E)-3-Cyan-10-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-yliden]isonicotinamid [German] [ACD/IUPAC Name]

N-[(2E)-3-Cyano-10-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]isonicotinamide [ACD/IUPAC Name]

N-[(2E)-3-Cyano-10-méthyl-5-oxo-1-(tétrahydro-2-furanylméthyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidène]isonicotinamide [French] [ACD/IUPAC Name]

N-[(2E)-3-Cyano-10-methyl-5-oxo-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]isonicotinamide

(E)-N-(3-cyano-10-methyl-5-oxo-1-((tetrahydrofuran-2-yl)methyl)-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-2(5H)-ylidene)isonicotinamide

847856-50-2 [RN]

N-[(2E)-3-cyano-10-methyl-5-oxo-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]pyridine-4-carboxamide

N-[3-cyano-10-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-2-ylidene]isonicotinamide

N-[3-Cyano-8-methyl-10-oxo-1-(tetrahydro-furan-2-ylmethyl)-1,10-dihydro-1,9,10a-triaza-anthracen-2-ylidene]-isonicotinamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:	611.1±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	90.7±3.0 kJ/mol
Flash Point:	323.4±34.3 °C
Index of Refraction:	1.723
Molar Refractivity:	122.3±0.5 cm³
#H bond acceptors:	9
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	0.30
ACD/LogD (pH 5.5):	0.87
ACD/BCF (pH 5.5):	2.70
ACD/KOC (pH 5.5):	70.86
ACD/LogD (pH 7.4):	0.87
ACD/BCF (pH 7.4):	2.71
ACD/KOC (pH 7.4):	71.09
Polar Surface Area:	111 Å²
Polarizability:	48.5±0.5 10^-24cm³
Surface Tension:	61.6±7.0 dyne/cm
Molar Volume:	308.7±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-015  (Modified Grain method)
    Subcooled liquid VP: 1.67E-012 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):  36.42
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.01e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.167E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -17.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5531
   Biowin2 (Non-Linear Model)     :   0.2733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8664  (months      )
   Biowin4 (Primary Survey Model) :   3.3240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2529
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3980
 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):  2.23E-010 Pa (1.67E-012 mm Hg)
  Log Koa (Koawin est  ): 17.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+004 
       Octanol/air (Koa) model:  1.13E+005 
   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 = 174.1778 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.448750 E-17 cm3/molecule-sec
      Half-Life =     0.210 Days (at 7E11 mol/cm3)
      Half-Life =      5.048 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    :  3.376E+005
      Log Koc:  5.528 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+016  hours   (7.485E+014 days)
    Half-Life from Model Lake :  1.96E+017  hours   (8.166E+015 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       8.82e-007       1.14         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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N-[(2E)-3-Cyano-10-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]isonicotinamide

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