ChemSpider 2D Image | (2E)-3-[2-(4-Biphenylyl)imidazo[1,2-a]pyridin-3-yl]acrylic acid | C22H16N2O2

(2E)-3-[2-(4-Biphenylyl)imidazo[1,2-a]pyridin-3-yl]acrylic acid

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID4645826
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[2-(4-Biphenylyl)imidazo[1,2-a]pyridin-3-yl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[2-(4-Biphenylyl)imidazo[1,2-a]pyridin-3-yl]acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[2-(Biphenyl-4-yl)imidazo[1,2-a]pyridin-3-yl]acrylic acid
2-Propenoic acid, 3-(2-[1,1'-biphenyl]-4-ylimidazo[1,2-a]pyridin-3-yl)-, (2E)- [ACD/Index Name]
727652-23-5 [RN]
Acide (2E)-3-[2-(4-biphénylyl)imidazo[1,2-a]pyridin-3-yl]acrylique [French] [ACD/IUPAC Name]
3-(2-([1,1'-biphenyl]-4-yl)imidazo[1,2-a]pyridin-3-yl)acrylic acid
3-(2-Biphenyl-4-yl-imidazo[1,2-a]pyridin-3-yl)-
3-(2-biphenyl-4-ylimidazo[1,2-a]pyridin-3-yl)acrylic acid
3-(2-biphenyl-4-yl-imidazo[1,2-a]pyridin-3-yl)acrylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38956]
    • Safety:

      20/21/22 Novochemy [NC-38956]
      20/21/36/37/39 Novochemy [NC-38956]
      GHS07; GHS09 Novochemy [NC-38956]
      H332; H403 Novochemy [NC-38956]
      P301+P310; P337+P313 Novochemy [NC-38956]
      R52/53 Novochemy [NC-38956]
      Warning Novochemy [NC-38956]

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: 1.645
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 28.30
ACD/KOC (pH 5.5): 119.09
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.16
Polar Surface Area: 55 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 282.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.4593
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.325E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -13.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.6496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0001
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1466
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 19.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  4.4E+006 
   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 =  63.7726 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.4326 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.013 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.932 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.686E+004
      Log Koc:  4.671 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.376E+012  hours   (1.406E+011 days)
    Half-Life from Model Lake : 3.682E+013  hours   (1.534E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       5.86e-005       3.49         1000       
   Water     10.3            360          1000       
   Soil      64.5            720          1000       
   Sediment  25.3            3.24e+003    0          
     Persistence Time: 1.02e+003 hr




                    

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