ChemSpider 2D Image | Ethyl (2Z)-1-butyl-2-[(3-methoxybenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate | C26H26N4O5

Ethyl (2Z)-1-butyl-2-[(3-methoxybenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate

  • Molecular FormulaC26H26N4O5
  • Average mass474.508 Da
  • Monoisotopic mass474.190308 Da
  • ChemSpider ID11953894

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-1-Butyl-2-[(3-méthoxybenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylic acid, 1-butyl-1,5-dihydro-2-[(3-methoxybenzoyl)imino]-5-oxo-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-1-butyl-2-[(3-methoxybenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-(2Z)-1-butyl-2-[(3-methoxybenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 1-butyl-2-((3-methoxybenzoyl)imino)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
1-Butyl-2-(3-methoxy-benzoylimino)-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid ethyl ester
534567-58-3 [RN]
ethyl (2Z)-1-butyl-2-{[(3-methoxyphenyl)carbonyl]imino}-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
ethyl (Z)-1-butyl-2-((3-methoxybenzoyl)imino)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate
MFCD04413928

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 621.6±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: 329.7±34.3 °C
    Index of Refraction: 1.626
    Molar Refractivity: 131.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.83
    ACD/KOC (pH 5.5): 627.36
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.83
    ACD/KOC (pH 7.4): 627.36
    Polar Surface Area: 101 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 369.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-015  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  1.681
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85204 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.280E-015 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)         :   1.1463
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2288
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5837
 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):  7.55E-010 Pa (5.66E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+003 
       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 = 212.5835 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 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    :  1.846E+006
      Log Koc:  6.266 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.818 (BCF = 65.69)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.889E+011  hours   (1.62E+010 days)
    Half-Life from Model Lake : 4.242E+012  hours   (1.768E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00664         1.16         1000       
   Water     12.9            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.543           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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