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Search term: MF = 'C_{15}H_{10}F_{2}N_{2}O'
ChemSpider 2D Image | 2-(3,4-Difluorophenyl)-6-methylimidazo[1,2-a]pyridine-3-carbaldehyde | C15H10F2N2O

2-(3,4-Difluorophenyl)-6-methylimidazo[1,2-a]pyridine-3-carbaldehyde

  • Molecular FormulaC15H10F2N2O
  • Average mass272.250 Da
  • Monoisotopic mass272.076111 Da
  • ChemSpider ID5360098

More details:

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

2-(3,4-Difluorophenyl)-6-methylimidazo[1,2-a]pyridine-3-carbaldehyde [ACD/IUPAC Name]
2-(3,4-Difluorophényl)-6-méthylimidazo[1,2-a]pyridine-3-carbaldéhyde [French] [ACD/IUPAC Name]
2-(3,4-Difluorphenyl)-6-methylimidazo[1,2-a]pyridin-3-carbaldehyd [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-3-carboxaldehyde, 2-(3,4-difluorophenyl)-6-methyl- [ACD/Index Name]
899364-14-8 [RN]
MFCD05177951 [MDL number]
QA-6226

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

ZINC01527717 [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: 1.609
Molar Refractivity: 71.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 65.14
ACD/KOC (pH 5.5): 680.28
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.04
ACD/KOC (pH 7.4): 721.05
Polar Surface Area: 34 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 206.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-006 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):  4.685
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.189E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -9.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6627
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7311  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4391
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0143
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 13.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7614 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3640
      Log Koc:  3.561 

 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 = 2.526 (BCF = 336)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+008  hours   (6.193E+006 days)
    Half-Life from Model Lake : 1.621E+009  hours   (6.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       1.92e-005       7.38         1000       
   Water     3.87            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.72            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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