ChemSpider 2D Image | 2-tert-butylimidazo[1,2-a]pyrimidine | C10H13N3

2-tert-butylimidazo[1,2-a]pyrimidine

  • Molecular FormulaC10H13N3
  • Average mass175.230 Da
  • Monoisotopic mass175.110947 Da
  • ChemSpider ID5484060

More details:

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

2-(1,1-Dimethylethyl)imidazo[1,2-a]pyrimidine
2-(2-Methyl-2-propanyl)imidazo[1,2-a]pyrimidin
2-(2-Methyl-2-propanyl)imidazo[1,2-a]pyrimidin [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)imidazo[1,2-a]pyrimidine [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)imidazo[1,2-a]pyrimidine [French] [ACD/IUPAC Name]
2-tert-butylimidazo[1,2-a]pyrimidine
2-Tert-Butyl-imidazo[1,2-a]pyrimidine
887360-66-9 [RN]
Imidazo[1,2-a]pyrimidine, 2-(1,1-dimethylethyl)- [ACD/Index Name]
[887360-66-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04235098 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.587
    Molar Refractivity: 53.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 1.42
    ACD/KOC (pH 5.5): 19.33
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 22.02
    ACD/KOC (pH 7.4): 299.16
    Polar Surface Area: 30 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 159.5±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000475 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):  320.7
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9557.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.536E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -6.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4802
   Biowin2 (Non-Linear Model)     :   0.2310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2925
   Biowin6 (MITI Non-Linear Model):   0.1686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  0.0633 Pa (0.000475 mm Hg)
  Log Koa (Koawin est  ): 8.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E-005 
       Octanol/air (Koa) model:  0.000109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00171 
       Mackay model           :  0.00378 
       Octanol/air (Koa) model:  0.00862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8145 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.52
      Log Koc:  1.922 

 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 = 1.336 (BCF = 21.66)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.216E+004  hours   (1340 days)
    Half-Life from Model Lake :  3.51E+005  hours   (1.462E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0853          3.22         1000       
   Water     18.7            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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