ChemSpider 2D Image | N-[(2E)-3-Cyano-1-(3-isopropoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-4-ethoxybenzamide | C27H27N5O4

N-[(2E)-3-Cyano-1-(3-isopropoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-4-ethoxybenzamide

  • Molecular FormulaC27H27N5O4
  • Average mass485.534 Da
  • Monoisotopic mass485.206299 Da
  • ChemSpider ID1533099

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(2E)-3-cyano-1,5-dihydro-1-[3-(1-methylethoxy)propyl]-5-oxo-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-4-ethoxy- [ACD/Index Name]
N-[(2E)-3-Cyan-1-(3-isopropoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-yliden]-4-ethoxybenzamid [German] [ACD/IUPAC Name]
N-[(2E)-3-Cyano-1-(3-isopropoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-4-ethoxybenzamide [ACD/IUPAC Name]
N-[(2E)-3-Cyano-1-(3-isopropoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidène]-4-éthoxybenzamide [French] [ACD/IUPAC Name]
(E)-N-(3-cyano-1-(3-isopropoxypropyl)-5-oxo-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-2(5H)-ylidene)-4-ethoxybenzamide
848748-56-1 [RN]
N-[3-Cyano-1-(3-isopropoxy-propyl)-10-oxo-1,10-dihydro-1,9,10a-triaza-anthracen-2-ylidene]-4-ethoxy-benzamide
N-{(2E)-3-cyano-5-oxo-1-[3-(propan-2-yloxy)propyl]-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene}-4-ethoxybenzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 621.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.5±34.3 °C
    Index of Refraction: 1.627
    Molar Refractivity: 136.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 69.04
    ACD/KOC (pH 5.5): 721.14
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 69.04
    ACD/KOC (pH 7.4): 721.14
    Polar Surface Area: 108 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 385.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-016  (Modified Grain method)
    Subcooled liquid VP: 5.89E-013 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):  10.81
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.599 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 :   6.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.292E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -14.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8181
   Biowin2 (Non-Linear Model)     :   0.9062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9228  (months      )
   Biowin4 (Primary Survey Model) :   3.3548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1253
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8610
 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):  7.85E-011 Pa (5.89E-013 mm Hg)
  Log Koa (Koawin est  ): 16.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+004 
       Octanol/air (Koa) model:  8.17E+003 
   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 = 174.4569 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 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    :  4.056E+005
      Log Koc:  5.608 

 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 = 0.786 (BCF = 6.114)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.061E+013  hours   (8.587E+011 days)
    Half-Life from Model Lake : 2.248E+014  hours   (9.368E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00152         1.4          1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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