ChemSpider 2D Image | (2E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-phenylacrylamide | C16H12N2O3

(2E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-phenylacrylamide

  • Molecular FormulaC16H12N2O3
  • Average mass280.278 Da
  • Monoisotopic mass280.084778 Da
  • ChemSpider ID4485933
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Cyan-3-(3,4-dihydroxyphenyl)-N-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-phenylacrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-(3,4-dihydroxyphényl)-N-phénylacrylamide [French] [ACD/IUPAC Name]
133550-35-3 [RN]
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-phenyl-, (2E)- [ACD/Index Name]
(E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-phenyl-2-propenamide
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylacrylamide
(E)-2-Cyano-3-(3,4-dihydroxy-phenyl)-N-phenyl-acrylamide
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide
[133550-35-3]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-494 [DBID]
AG 494 [DBID]
EU-0101147 [DBID]
Lopac-T-4318 [DBID]
NCGC00016019-01 [DBID]
NCGC00024687-01 [DBID]
T4318_SIGMA [DBID]
Tocris-0619 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      EGFR Tocris Bioscience 619
      Enzyme-Linked Receptors Tocris Bioscience 619
      Potent EGFR-kinase inhibitor Tocris Bioscience 0619, 619
      Potent inhibitor of epidermal growth factor receptor (EGFR) kinase (IC50 = 0.7 ?M). Selective over ErbB2, PDGFR and insulin receptor kinase (IC50 values are 42, 6 and > 100 ?M respectively). Tocris Bioscience 0619, 619
      Potent inhibitor of epidermal growth factor receptor (EGFR) kinase (IC50 = 0.7 muM). Selective over ErbB2, PDGFR and insulin receptor kinase (IC50 values are 42, 6 and > 100 muM respectively). Tocris Bioscience 619
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 619

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

Density: 1.4±0.1 g/cm3
Boiling Point: 586.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 308.8±30.1 °C
Index of Refraction: 1.736
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.04
ACD/KOC (pH 5.5): 378.33
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.35
ACD/KOC (pH 7.4): 355.53
Polar Surface Area: 93 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 75.7±3.0 dyne/cm
Molar Volume: 197.9±3.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-013  (Modified Grain method)
    Subcooled liquid VP: 7.6E-011 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):  276.8
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38302 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.968E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -18.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4910
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2770
   Biowin6 (MITI Non-Linear Model):   0.0773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1891
 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):  1.01E-008 Pa (7.6E-011 mm Hg)
  Log Koa (Koawin est  ): 21.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  296 
       Octanol/air (Koa) model:  4.59E+008 
   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 =  69.3748 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.850 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  4802
      Log Koc:  3.681 

 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 = 1.172 (BCF = 14.85)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.785E+017  hours   (1.16E+016 days)
    Half-Life from Model Lake : 3.038E+018  hours   (1.266E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       5.17e-010       3.65         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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