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Search term: MF = 'C_{21}H_{16}N_{2}O'
ChemSpider 2D Image | 2-(4-Biphenylyl)-8-methylimidazo[1,2-a]pyridine-3-carbaldehyde | C21H16N2O

2-(4-Biphenylyl)-8-methylimidazo[1,2-a]pyridine-3-carbaldehyde

  • Molecular FormulaC21H16N2O
  • Average mass312.365 Da
  • Monoisotopic mass312.126251 Da
  • ChemSpider ID2037459

More details:

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

2-([1,1'-Biphenyl]-4-yl)-8-methylimidazo[1,2-a]pyridine-3-carbaldehyde
2-(4-Biphenylyl)-8-methylimidazo[1,2-a]pyridin-3-carbaldehyd [German] [ACD/IUPAC Name]
2-(4-Biphenylyl)-8-methylimidazo[1,2-a]pyridine-3-carbaldehyde [ACD/IUPAC Name]
2-(4-Biphénylyl)-8-méthylimidazo[1,2-a]pyridine-3-carbaldéhyde [French] [ACD/IUPAC Name]
2-(Biphenyl-4-yl)-8-methylimidazo[1,2-a]pyridine-3-carbaldehyde
524724-71-8 [RN]
Imidazo[1,2-a]pyridine-3-carboxaldehyde, 2-[1,1'-biphenyl]-4-yl-8-methyl- [ACD/Index Name]
2-Benzyloxy-pyridin-3-ol
2-Biphenyl-4-yl-8-methyl-imidazo[1,2-a]pyridine-3-
2-Biphenyl-4-yl-8-methyl-imidazo[1,2-a]pyridine-3-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02509183 [DBID]

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: 1.641
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2493.38
ACD/KOC (pH 5.5): 9330.07
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2556.64
ACD/KOC (pH 7.4): 9566.77
Polar Surface Area: 34 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 268.5±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  0.188
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.526E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -10.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0662
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3343
   Biowin6 (MITI Non-Linear Model):   0.1192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3401
 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):  4.36E-007 Pa (3.27E-009 mm Hg)
  Log Koa (Koawin est  ): 16.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88 
       Octanol/air (Koa) model:  5.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1432 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.242E+004
      Log Koc:  4.719 

 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 = 3.576 (BCF = 3767)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.82E+009  hours   (1.175E+008 days)
    Half-Life from Model Lake : 3.076E+010  hours   (1.282E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.000729        4.92         1000       
   Water     5.2             900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  36.5            8.1e+003     0          
     Persistence Time: 2.81e+003 hr

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