ChemSpider 2D Image | Ethyl 2-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate | C16H17N5O2

Ethyl 2-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate

  • Molecular FormulaC16H17N5O2
  • Average mass311.339 Da
  • Monoisotopic mass311.138214 Da
  • ChemSpider ID4354683

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-7-acetic acid, 2-amino-α-(phenylmethyl)-, ethyl ester [ACD/Index Name]
2-(2-Amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phénylpropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate [ACD/IUPAC Name]
Ethyl-2-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoat [German] [ACD/IUPAC Name]
477869-91-3 [RN]
ethyl 2-{2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-3-phenylpropanoate
ETHYL-2-(2-AMINO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL)-3-PHENYLPROPANOATE
MFCD02082380 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 85.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 21.91
    ACD/KOC (pH 5.5): 316.91
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 21.97
    ACD/KOC (pH 7.4): 317.74
    Polar Surface Area: 95 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 229.2±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-009  (Modified Grain method)
    Subcooled liquid VP: 2.57E-007 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):  34.4
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.073E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -13.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7772
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0138
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0236
 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):  3.43E-005 Pa (2.57E-007 mm Hg)
  Log Koa (Koawin est  ): 16.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0875 
       Octanol/air (Koa) model:  9.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4647 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.983E+004
      Log Koc:  4.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.999E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.441  years  
  Kb Half-Life at pH 7:      24.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.542 (BCF = 34.8)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.054E+012  hours   (8.558E+010 days)
    Half-Life from Model Lake : 2.241E+013  hours   (9.336E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.12e-008       10.5         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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