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]-3,5-dimethylbenzamide | C27H27N5O3

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

  • Molecular FormulaC27H27N5O3
  • Average mass469.535 Da
  • Monoisotopic mass469.211395 Da
  • ChemSpider ID1528893

  • 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]-3,5-dimethyl- [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]-3,5-dimethylbenzamid [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]-3,5-dimethylbenzamide [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]-3,5-diméthylbenzamide [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)-3,5-dimethylbenzamide
848674-25-9 [RN]
N-[3-Cyano-1-(3-isopropoxy-propyl)-10-oxo-1,10-dihydro-1,9,10a-triaza-anthracen-2-ylidene]-3,5-dimethyl-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}-3,5-dimethylbenzamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 615.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 325.9±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 135.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.55
    ACD/KOC (pH 5.5): 937.15
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.55
    ACD/KOC (pH 7.4): 937.15
    Polar Surface Area: 98 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 378.0±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-015  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  4.893
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.308 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 :   9.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.8024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8666  (months      )
   Biowin4 (Primary Survey Model) :   3.1637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2481
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6335
 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):  1.64E-010 Pa (1.23E-012 mm Hg)
  Log Koa (Koawin est  ): 15.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+004 
       Octanol/air (Koa) model:  1.74E+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 = 154.5538 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 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    :  8.103E+005
      Log Koc:  5.909 

 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 = 1.189 (BCF = 15.44)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.307E+012  hours   (5.444E+010 days)
    Half-Life from Model Lake : 1.425E+013  hours   (5.939E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.00748         1.57         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


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