ChemSpider 2D Image | Methyl [3-methyl-2-({[2-methyl-3-(2-propyn-1-yl)imidazo[1,2-a]pyridin-8-yl]oxy}methyl)phenyl]carbamate | C21H21N3O3

Methyl [3-methyl-2-({[2-methyl-3-(2-propyn-1-yl)imidazo[1,2-a]pyridin-8-yl]oxy}methyl)phenyl]carbamate

  • Molecular FormulaC21H21N3O3
  • Average mass363.410 Da
  • Monoisotopic mass363.158295 Da
  • ChemSpider ID169306

More details:






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

[3-Méthyl-2-({[2-méthyl-3-(2-propyn-1-yl)imidazo[1,2-a]pyridin-8-yl]oxy}méthyl)phényl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[3-methyl-2-[[[2-methyl-3-(2-propyn-1-yl)imidazo[1,2-a]pyridin-8-yl]oxy]methyl]phenyl]-, methyl ester [ACD/Index Name]
Methyl [3-methyl-2-({[2-methyl-3-(2-propyn-1-yl)imidazo[1,2-a]pyridin-8-yl]oxy}methyl)phenyl]carbamate [ACD/IUPAC Name]
Methyl [3-methyl-2-({[2-methyl-3-(prop-2-yn-1-yl)imidazo[1,2-a]pyridin-8-yl]oxy}methyl)phenyl]carbamate
Methyl-[3-methyl-2-({[2-methyl-3-(2-propin-1-yl)imidazo[1,2-a]pyridin-8-yl]oxy}methyl)phenyl]carbamat [German] [ACD/IUPAC Name]
117525-13-0 [RN]
8-(2-methoxycarbonylamino-6-methylbenzyloxy)-2-methyl-3-(2-propynyl)imidazo(1,2-a)pyridine
8-(2-METHOXYCARBONYLAMINO-6-METHYLBENZYLOXY)-2-METHYL-3-(2-PROPYNYL)IMIDAZO[1,2-A]PYRIDINE
8-Mcmbmipp
Methyl (3-methyl-2-(((2-methyl-3-(prop-2-yn-1-yl)imidazo[1,2-a]pyridin-8-yl)oxy)methyl)phenyl)carbamate

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.586
Molar Refractivity: 104.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 15.58
ACD/KOC (pH 5.5): 128.36
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 142.13
ACD/KOC (pH 7.4): 1171.07
Polar Surface Area: 65 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 312.0±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-011  (Modified Grain method)
    Subcooled liquid VP: 5.28E-009 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):  0.2012
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.841E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -14.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9500
   Biowin2 (Non-Linear Model)     :   0.9447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0667  (months      )
   Biowin4 (Primary Survey Model) :   3.3886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1960
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5107
 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):  7.04E-007 Pa (5.28E-009 mm Hg)
  Log Koa (Koawin est  ): 19.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26 
       Octanol/air (Koa) model:  6.78E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.2313 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.989 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.412E+004
      Log Koc:  4.150 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.291E-004  L/mol-sec
  Kb Half-Life at pH 8:      95.850  years  
  Kb Half-Life at pH 7:     958.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.274 (BCF = 1878)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.72E+012  hours   (3.633E+011 days)
    Half-Life from Model Lake : 9.513E+013  hours   (3.964E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       1.18e-007       0.733        1000       
   Water     5.5             1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 3.71e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement