ChemSpider 2D Image | Ethyl 3-{2-[(2-fluorobenzyl)amino]-5-methyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoate | C18H20FN5O3

Ethyl 3-{2-[(2-fluorobenzyl)amino]-5-methyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoate

  • Molecular FormulaC18H20FN5O3
  • Average mass373.382 Da
  • Monoisotopic mass373.155029 Da
  • ChemSpider ID20314192

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-propanoic acid, 2-[[(2-fluorophenyl)methyl]amino]-4,7-dihydro-5-methyl-7-oxo-, ethyl ester [ACD/Index Name]
3-{2-[(2-Fluorobenzyl)amino]-5-méthyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{2-[(2-fluorobenzyl)amino]-5-methyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoate [ACD/IUPAC Name]
Ethyl-3-{2-[(2-fluorbenzyl)amino]-5-methyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 607.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.4±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.42
ACD/KOC (pH 5.5): 1229.16
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.43
ACD/KOC (pH 7.4): 1229.22
Polar Surface Area: 98 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 268.6±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-010  (Modified Grain method)
    Subcooled liquid VP: 2.38E-008 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):  8.868
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  884.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -14.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5335
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8374  (months      )
   Biowin4 (Primary Survey Model) :   3.3347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2267
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0179
 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):  3.17E-006 Pa (2.38E-008 mm Hg)
  Log Koa (Koawin est  ): 17.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  5.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1645 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.363 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): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9915
      Log Koc:  3.996 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.736 (BCF = 54.49)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.696E+012  hours   (3.207E+011 days)
    Half-Life from Model Lake : 8.396E+013  hours   (3.498E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       3.9e-008        2.4          1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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