ChemSpider 2D Image | 8-(2-ethyl-6-methylbenzylamino)-3-hydroxymethyl-2-methylimidazo(1,2-a)pyridine-6-carboxamide | C20H24N4O2

8-(2-ethyl-6-methylbenzylamino)-3-hydroxymethyl-2-methylimidazo(1,2-a)pyridine-6-carboxamide

  • Molecular FormulaC20H24N4O2
  • Average mass352.430 Da
  • Monoisotopic mass352.189911 Da
  • ChemSpider ID7974365

More details:

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

8-(2-ethyl-6-methylbenzylamino)-3-hydroxymethyl-2-methylimidazo(1,2-a)pyridine-6-carboxamide
8-[(2-Ethyl-6-methylbenzyl)amino]-3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridin-6-carboxamid [German] [ACD/IUPAC Name]
8-[(2-Ethyl-6-methylbenzyl)amino]-3-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide [ACD/IUPAC Name]
8-[(2-Éthyl-6-méthylbenzyl)amino]-3-(hydroxyméthyl)-2-méthylimidazo[1,2-a]pyridine-6-carboxamide [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-6-carboxamide, 8-[[(2-ethyl-6-methylphenyl)methyl]amino]-3-(hydroxymethyl)-2-methyl- [ACD/Index Name]
ZINC00602319

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: 1.641
Molar Refractivity: 100.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 8.17
ACD/KOC (pH 5.5): 104.24
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.76
ACD/KOC (pH 7.4): 418.26
Polar Surface Area: 93 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 277.9±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-017  (Modified Grain method)
    Subcooled liquid VP: 4.09E-014 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):  5.465
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.552E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -20.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8789
   Biowin2 (Non-Linear Model)     :   0.8372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1666  (months      )
   Biowin4 (Primary Survey Model) :   3.3602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2490
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3136
 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):  5.45E-012 Pa (4.09E-014 mm Hg)
  Log Koa (Koawin est  ): 24.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E+005 
       Octanol/air (Koa) model:  5.2E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8784 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2741
      Log Koc:  3.438 

 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 = 1.391 (BCF = 24.59)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.623E+019  hours   (1.093E+018 days)
    Half-Life from Model Lake : 2.862E+020  hours   (1.192E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       8.13e-009       1.11         1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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