ChemSpider 2D Image | Ethyl 2-methylimidazo[1,2-a]pyrimidine-3-carboxylate | C10H11N3O2

Ethyl 2-methylimidazo[1,2-a]pyrimidine-3-carboxylate

  • Molecular FormulaC10H11N3O2
  • Average mass205.213 Da
  • Monoisotopic mass205.085129 Da
  • ChemSpider ID844081

More details:

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

2-Méthylimidazo[1,2-a]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
62772-70-7 [RN]
ethyl 2-methyl-imidazo[1,2-a]pyrimidine 3-carboxylate
Ethyl 2-methylimidazo[1,2-a]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-methylimidazo[1,2-a]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrimidine-3-carboxylic acid, 2-methyl-, ethyl ester [ACD/Index Name]
[62772-70-7] [RN]
2-Methyl-imidazo[1,2-a]pyrimidine-3-carboxylic acid ethyl ester
ethyl 2-methyl-4-hydroimidazo[1,2-a]pyrimidine-3-carboxylate
ethyl 2-methylimidazo(1,2-a)pyrimidine-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000065146 [DBID]
SDCCGMLS-0022049.P002 [DBID]
SMR000078642 [DBID]
ZINC00615077 [DBID]

    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: 1.616
    Molar Refractivity: 55.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.96
    ACD/KOC (pH 5.5): 109.00
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 5.04
    ACD/KOC (pH 7.4): 110.75
    Polar Surface Area: 56 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 158.8±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-006  (Modified Grain method)
    Subcooled liquid VP: 5.73E-005 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):  1742
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.805E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -8.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8787
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5613
   Biowin6 (MITI Non-Linear Model):   0.5409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2963
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00764 Pa (5.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  0.00277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2050 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.07
      Log Koc:  1.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.538 (BCF = 3.452)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.499E+006  hours   (3.958E+005 days)
    Half-Life from Model Lake : 1.036E+008  hours   (4.318E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00184         13.4         1000       
   Water     27.7            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 664 hr

    Click to predict properties on the Chemicalize site


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