ChemSpider 2D Image | 4-[6-(Trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl dimethylcarbamate | C17H14F3N3O2

4-[6-(Trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl dimethylcarbamate

  • Molecular FormulaC17H14F3N3O2
  • Average mass349.307 Da
  • Monoisotopic mass349.103821 Da
  • ChemSpider ID744962

More details:






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

4-[6-(Trifluormethyl)imidazo[1,2-a]pyridin-2-yl]phenyl-dimethylcarbamat [German] [ACD/IUPAC Name]
4-[6-(Trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl dimethylcarbamate [ACD/IUPAC Name]
Carbamic acid, N,N-dimethyl-, 4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl ester [ACD/Index Name]
Diméthylcarbamate de 4-[6-(trifluorométhyl)imidazo[1,2-a]pyridin-2-yl]phényle [French] [ACD/IUPAC Name]
N,N-dimethylcarbamic acid [4-[6-(trifluoromethyl)-2-imidazo[1,2-a]pyridinyl]phenyl] ester
[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl] N,N-dimethylcarbamate
4-(6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl)phenyl dimethylcarbamate
724742-46-5 [RN]
AC1LGVA9
AGN-PC-0JX1EN
More...

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

AQ-776/42801481 [DBID]
MLS000703767 [DBID]
SMR000230258 [DBID]
ZINC00387365 [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: 1.569
    Molar Refractivity: 86.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 110.69
    ACD/KOC (pH 5.5): 967.85
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.80
    ACD/KOC (pH 7.4): 1126.26
    Polar Surface Area: 47 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 39.5±7.0 dyne/cm
    Molar Volume: 263.1±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) =  4.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  461.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.85E-009  (Modified Grain method)
        Subcooled liquid VP: 2.6E-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):  2.064
           log Kow used: 4.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.44413 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.97E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.080E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.08  (KowWin est)
      Log Kaw used:  -11.094  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.174
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1404
       Biowin2 (Non-Linear Model)     :   0.0013
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8676  (months      )
       Biowin4 (Primary Survey Model) :   3.2630  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2518
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0865
     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):  3.47E-005 Pa (2.6E-007 mm Hg)
      Log Koa (Koawin est  ): 15.174
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0865 
           Octanol/air (Koa) model:  366 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.758 
           Mackay model           :  0.874 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.5226 E-12 cm3/molecule-sec
          Half-Life =     0.928 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.139 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4448
          Log Koc:  3.648 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.061E-005  L/mol-sec
      Kb Half-Life at pH 8:     717.616  years  
      Kb Half-Life at pH 7:    7176.159  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.439 (BCF = 274.8)
           log Kow used: 4.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.555E+009  hours   (2.314E+008 days)
        Half-Life from Model Lake :  6.06E+010  hours   (2.525E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              33.85  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.50  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       4.87e-006       22.3         1000       
       Water     8.39            1.44e+003    1000       
       Soil      88.6            2.88e+003    1000       
       Sediment  3.06            1.3e+004     0          
         Persistence Time: 2.95e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement