ChemSpider 2D Image | AG-528 | C18H14N2O3

AG-528

  • Molecular FormulaC18H14N2O3
  • Average mass306.315 Da
  • Monoisotopic mass306.100433 Da
  • ChemSpider ID1429865

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2,3-Dihydro-1H-indol-1-ylcarbonyl)-3-(3,4-dihydroxyphenyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(2,3-Dihydro-1H-indol-1-ylcarbonyl)-3-(3,4-dihydroxyphenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-(2,3-Dihydro-1H-indol-1-ylcarbonyl)-3-(3,4-dihydroxyphényl)acrylonitrile [French] [ACD/IUPAC Name]
133550-49-9 [RN]
1H-Indole-1-propanenitrile, α-[(3,4-dihydroxyphenyl)methylene]-2,3-dihydro-β-oxo-, (αE)- [ACD/Index Name]
AG-528
MFCD01076474
N-(3',4'-Dihydroxybenzylidenecyanoacetyl)indoline
Tyrphostin AG 528
Tyrphostin AG-528
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T4568_SIGMA [DBID]
ZINC02204479 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 274.0±30.1 °C
Index of Refraction: 1.722
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.60
ACD/KOC (pH 5.5): 493.06
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 37.89
ACD/KOC (pH 7.4): 460.10
Polar Surface Area: 85 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 77.6±3.0 dyne/cm
Molar Volume: 216.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  116.8
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27764 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 :   3.51E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.176E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -17.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4052
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1553
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5537
 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):  2.47E-008 Pa (1.85E-010 mm Hg)
  Log Koa (Koawin est  ): 20.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  8.38E+007 
   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 =  45.5939 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.815 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    :  1.227E+004
      Log Koc:  4.089 

 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 = 1.373 (BCF = 23.63)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.919E+016  hours   (1.216E+015 days)
    Half-Life from Model Lake : 3.185E+017  hours   (1.327E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       1.96e-009       5.51         1000       
   Water     14.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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