ChemSpider 2D Image | (2-Amino-3-benzoylimidazo[1,2-a]pyridin-6-yl)(2,6-difluorophenyl)methanone | C21H13F2N3O2

(2-Amino-3-benzoylimidazo[1,2-a]pyridin-6-yl)(2,6-difluorophenyl)methanone

  • Molecular FormulaC21H13F2N3O2
  • Average mass377.344 Da
  • Monoisotopic mass377.097595 Da
  • ChemSpider ID4451194

More details:






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

(2-Amino-3-benzoylimidazo[1,2-a]pyridin-6-yl)(2,6-difluorophenyl)methanone [ACD/IUPAC Name]
(2-Amino-3-benzoylimidazo[1,2-a]pyridin-6-yl)(2,6-difluorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-3-benzoylimidazo[1,2-a]pyridin-6-yl)(2,6-difluorphenyl)methanon [German] [ACD/IUPAC Name]
[2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN-3-YL]-PHENYL-METHANONE
Methanone, (2-amino-3-benzoylimidazo[1,2-a]pyridin-6-yl)(2,6-difluorophenyl)- [ACD/Index Name]
3-benzoyl-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-2-amine
3-benzoyl-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-amine
METHANONE,(2-AMINO-3-BENZOYLIMIDAZO[1,2-A]PYRIDIN-6-YL)(2,6-DIFLUOROPHENYL)-
PM1

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 99.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 119.13
ACD/KOC (pH 5.5): 943.57
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.59
ACD/KOC (pH 7.4): 1438.25
Polar Surface Area: 77 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 269.1±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-012  (Modified Grain method)
    Subcooled liquid VP: 7.46E-010 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):  3.905
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.336E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -16.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1441
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2075
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0571
 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):  9.95E-008 Pa (7.46E-010 mm Hg)
  Log Koa (Koawin est  ): 19.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.2 
       Octanol/air (Koa) model:  1.51E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1199 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.112E+004
      Log Koc:  4.325 

 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 = 1.196 (BCF = 15.69)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.066E+014  hours   (3.361E+013 days)
    Half-Life from Model Lake : 8.799E+015  hours   (3.666E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       4.83e-009       1.89         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr




                    

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