ChemSpider 2D Image | 6-Ethyl-7-methoxy-5-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,2-a]pyrimidine | C13H15N5O2

6-Ethyl-7-methoxy-5-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,2-a]pyrimidine

  • Molecular FormulaC13H15N5O2
  • Average mass273.290 Da
  • Monoisotopic mass273.122589 Da
  • ChemSpider ID14795430

More details:






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

6-Ethyl-7-methoxy-5-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,2-a]pyrimidin [German] [ACD/IUPAC Name]
6-Ethyl-7-methoxy-5-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,2-a]pyrimidine [ACD/IUPAC Name]
6-Éthyl-7-méthoxy-5-méthyl-2-(5-méthyl-1,3,4-oxadiazol-2-yl)imidazo[1,2-a]pyrimidine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrimidine, 6-ethyl-7-methoxy-5-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)- [ACD/Index Name]
6-Ethyl-7-methoxy-5-methyl-2-(5-methyl-[1,3,4]oxadiazol-2-yl)-imidazo[1,2-a]pyrimidine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL292708/

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: 1.670
Molar Refractivity: 73.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.73
ACD/KOC (pH 5.5): 238.70
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.73
ACD/KOC (pH 7.4): 238.72
Polar Surface Area: 78 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 195.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.82E-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):  277.6
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6576.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -10.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9134
   Biowin2 (Non-Linear Model)     :   0.9572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1306
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1058
 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):  1.31E-005 Pa (9.82E-008 mm Hg)
  Log Koa (Koawin est  ): 12.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  2.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2029 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.5
      Log Koc:  2.208 

 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 = 0.923 (BCF = 8.367)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.637E+009  hours   (1.099E+008 days)
    Half-Life from Model Lake : 2.877E+010  hours   (1.199E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       4.44e-005       1.24         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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