ChemSpider 2D Image | 3,4,5-Triethoxy-N-[1-(5-ethyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-yl]benzamide | C24H31N5O5

3,4,5-Triethoxy-N-[1-(5-ethyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-yl]benzamide

  • Molecular FormulaC24H31N5O5
  • Average mass469.533 Da
  • Monoisotopic mass469.232513 Da
  • ChemSpider ID18417841

More details:

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

3,4,5-Triethoxy-N-[1-(5-ethyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-yl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-[1-(5-ethyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-yl]benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-[1-(5-éthyl-4-méthyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-méthyl-1H-pyrazol-5-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-[1-(5-ethyl-1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-yl]- [ACD/Index Name]
3,4,5-triethoxy-N-(1-(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 126.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.37
ACD/KOC (pH 5.5): 550.64
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 9.89
ACD/KOC (pH 7.4): 112.62
Polar Surface Area: 116 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 371.4±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  773.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-019  (Modified Grain method)
    Subcooled liquid VP: 1.78E-015 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):  0.9413
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.039E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -16.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3947
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8039  (months      )
   Biowin4 (Primary Survey Model) :   3.7440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4200
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7176
 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):  2.37E-013 Pa (1.78E-015 mm Hg)
  Log Koa (Koawin est  ): 20.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+007 
       Octanol/air (Koa) model:  6.03E+007 
   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 = 248.4935 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.371E+004
      Log Koc:  4.137 

 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 = 2.073 (BCF = 118.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.196E+015  hours   (1.332E+014 days)
    Half-Life from Model Lake : 3.486E+016  hours   (1.453E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.00251         0.808        1000       
   Water     9.58            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.06            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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