ChemSpider 2D Image | N-[(2E)-3-Cyano-10-methyl-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-3,4-dimethoxybenzamide | C27H27N5O4

N-[(2E)-3-Cyano-10-methyl-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-3,4-dimethoxybenzamide

  • Molecular FormulaC27H27N5O4
  • Average mass485.534 Da
  • Monoisotopic mass485.206299 Da
  • ChemSpider ID2935244

  • 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-10-methyl-5-oxo-1-pentyl-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-3,4-dimethoxy- [ACD/Index Name]
N-[(2E)-3-Cyan-10-methyl-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-yliden]-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-[(2E)-3-Cyano-10-methyl-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-[(2E)-3-Cyano-10-méthyl-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidène]-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
(E)-N-(3-cyano-10-methyl-5-oxo-1-pentyl-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-2(5H)-ylidene)-3,4-dimethoxybenzamide
872120-22-4 [RN]
N-(3-Cyano-8-methyl-10-oxo-1-pentyl-1,10-dihydro-1,9,10a-triaza-anthracen-2-ylidene)-3,4-dimethoxy-benzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 620.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 329.0±34.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 136.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 316.92
    ACD/KOC (pH 5.5): 2146.76
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 316.92
    ACD/KOC (pH 7.4): 2146.78
    Polar Surface Area: 108 Å2
    Polarizability: 54.1±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 384.5±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-016  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  4.383
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.539 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.175E-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)         :   1.4058
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1717  (months      )
   Biowin4 (Primary Survey Model) :   3.7108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1051
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4882
 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):  5.44E-011 Pa (4.08E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E+004 
       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 = 159.3237 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 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    :  2.807E+006
      Log Koc:  6.448 

 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 = 1.140 (BCF = 13.8)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.493E+013  hours   (1.039E+012 days)
    Half-Life from Model Lake :  2.72E+014  hours   (1.133E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00147         1.23         1000       
   Water     16.3            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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