ChemSpider 2D Image | N-[(2E)-3-Cyano-1-isopropyl-5-oxo-1,5-dihydro-2H-pyrido[1,2-g][1,6]naphthyridin-2-ylidene]-2-furamide | C21H16N4O3

N-[(2E)-3-Cyano-1-isopropyl-5-oxo-1,5-dihydro-2H-pyrido[1,2-g][1,6]naphthyridin-2-ylidene]-2-furamide

  • Molecular FormulaC21H16N4O3
  • Average mass372.377 Da
  • Monoisotopic mass372.122253 Da
  • ChemSpider ID578048

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxamide, N-[(2E)-3-cyano-1,5-dihydro-1-(1-methylethyl)-5-oxo-2H-pyrido[1,2-g]-1,6-naphthyridin-2-ylidene]- [ACD/Index Name]
N-[(2E)-3-Cyan-1-isopropyl-5-oxo-1,5-dihydro-2H-pyrido[1,2-g][1,6]naphthyridin-2-yliden]-2-furamid [German] [ACD/IUPAC Name]
N-[(2E)-3-Cyano-1-isopropyl-5-oxo-1,5-dihydro-2H-pyrido[1,2-g][1,6]naphthyridin-2-ylidene]-2-furamide [ACD/IUPAC Name]
N-[(2E)-3-Cyano-1-isopropyl-5-oxo-1,5-dihydro-2H-pyrido[1,2-g][1,6]naphtyridin-2-ylidène]-2-furamide [French] [ACD/IUPAC Name]
(E)-N-(3-cyano-1-isopropyl-5-oxo-1H-pyrido[1,2-g][1,6]naphthyridin-2(5H)-ylidene)furan-2-carboxamide
1164478-62-9 [RN]
cid_664455
N-[(2E)-3-cyano-5-oxo-1-(propan-2-yl)-1,5-dihydro-2H-pyrido[1,2-g][1,6]naphthyridin-2-ylidene]furan-2-carboxamide

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

MLS000040322 [DBID]
SMR000045384 [DBID]
ZINC02397748 [DBID]
ZINC05164521 [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: 576.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.2±32.9 °C
    Index of Refraction: 1.675
    Molar Refractivity: 104.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.84
    ACD/KOC (pH 5.5): 91.25
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.84
    ACD/KOC (pH 7.4): 91.25
    Polar Surface Area: 90 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 278.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-012  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  65.78
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18343 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]:  1.371E-014 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)         :   1.0874
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2397  (months      )
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1855
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7842
 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):  5.99E-008 Pa (4.49E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.1 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.5646 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.025500 E-17 cm3/molecule-sec
      Half-Life =     1.118 Days (at 7E11 mol/cm3)
      Half-Life =     26.820 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.476E+005
      Log Koc:  5.651 

 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 = 0.718 (BCF = 5.226)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.243E+010  hours   (3.435E+009 days)
    Half-Life from Model Lake : 8.993E+011  hours   (3.747E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000346        1.35         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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