ChemSpider 2D Image | MFCD01951532 | C18H19N3O

MFCD01951532

  • Molecular FormulaC18H19N3O
  • Average mass293.363 Da
  • Monoisotopic mass293.152802 Da
  • ChemSpider ID736657

More details:






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

MFCD01951532
N-(6-METHYL-2-(4-METHYLPHENYL)IMIDAZO(1,2-A)PYRIDIN-3-YL)PROPANAMIDE
N-[6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]propanamid [German] [ACD/IUPAC Name]
N-[6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]propanamide [ACD/IUPAC Name]
N-[6-Méthyl-2-(4-méthylphényl)imidazo[1,2-a]pyridin-3-yl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]- [ACD/Index Name]
374094-74-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
N-(6-Methyl-2-p-tolyl-imidazo[1,2-a]pyridin-3-yl)-propionamide
N-[6-methyl-2-(4-methylphenyl)-4-hydroimidazo[1,2-a]pyridin-3-yl]propanamide

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

BAS 02235135 [DBID]
ChemDiv1_010098 [DBID]
ZINC00373955 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 68.11
ACD/KOC (pH 5.5): 592.12
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.17
ACD/KOC (pH 7.4): 1131.58
Polar Surface Area: 46 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 251.7±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  3.359
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -12.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9274
   Biowin2 (Non-Linear Model)     :   0.9363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1563
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1969
 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):  3.57E-007 Pa (2.68E-009 mm Hg)
  Log Koa (Koawin est  ): 17.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4 
       Octanol/air (Koa) model:  3.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6014 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.969E+004
      Log Koc:  4.473 

 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 = 2.547 (BCF = 352.5)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.124E+011  hours   (1.302E+010 days)
    Half-Life from Model Lake : 3.408E+012  hours   (1.42E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       1.16e-005       1.88         1000       
   Water     10.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.18            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement