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ChemSpider 2D Image | AG879 | C18H24N2OS

AG879

  • Molecular FormulaC18H24N2OS
  • Average mass316.461 Da
  • Monoisotopic mass316.160919 Da
  • ChemSpider ID13245408
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Cyan-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-2-propenthioamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enethioamide
(2E)-2-Cyano-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-2-propenethioamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]-2-propènethioamide [French] [ACD/IUPAC Name]
(2E)-3-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-2-propenethioamide
148741-30-4 [RN]
2-Propenethioamide, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-cyano-, (E)-
2-Propenethioamide, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-, (2E)- [ACD/Index Name]
AG879
MFCD00236450
More...

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

AG-879 [DBID]
AG 879 [DBID]
CCRIS 4693 [DBID]
T2067_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-33426]
    • Safety:

      20/21/22 Novochemy [NC-33426]
      20/21/36/37/39 Novochemy [NC-33426]
      GHS07; GHS09 Novochemy [NC-33426]
      H332; H403 Novochemy [NC-33426]
      P301+P310; P337+P313 Novochemy [NC-33426]
      R52/53 Novochemy [NC-33426]
      Warning Novochemy [NC-33426]
    • Chemical Class:

      Phosphorylation EU-OpenScreen [T 2067]
    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 2617
      Inhibitor of the tyrosine kinase activity of nerve growth factor (NGF) TrkA. Decreases cellular proliferation in human muscular sarcoma cell lines. Also inhibits ErbB2 and VEGFR-2 (IC50 values are app roximately 1 ?M for both). Tocris Bioscience 2617
      Inhibitor of the tyrosine kinase activity of nerve growth factor (NGF) TrkA. Decreases cellular proliferation in human muscular sarcoma cell lines. Also inhibits ErbB2 and VEGFR-2 (IC50 values are approximately 1 ?M for both). Tocris Bioscience 2617
      Inhibitor of the tyrosine kinase activity of nerve growth factor (NGF) TrkA. Decreases cellular proliferation in human muscular sarcoma cell lines. Also inhibits ErbB2 and VEGFR-2 (IC50 values are approximately 1 muM for both). Tocris Bioscience 2617
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 2617
      Trk Receptors Tocris Bioscience 2617
      TrkA inhibitor Tocris Bioscience 2617

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

Density: 1.1±0.1 g/cm3
Boiling Point: 432.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 215.5±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3295.43
ACD/KOC (pH 5.5): 11473.67
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3270.31
ACD/KOC (pH 7.4): 11386.23
Polar Surface Area: 102 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 280.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 6.21E-008 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):  96.06
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.855E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -10.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8620
   Biowin2 (Non-Linear Model)     :   0.9649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9954  (months      )
   Biowin4 (Primary Survey Model) :   3.2642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1935
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0613
 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):  8.28E-006 Pa (6.21E-008 mm Hg)
  Log Koa (Koawin est  ): 13.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  7.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1732 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.062 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): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.125E+004
      Log Koc:  4.051 

 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 = 0.946 (BCF = 8.836)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.362E+009  hours   (9.841E+007 days)
    Half-Life from Model Lake : 2.576E+010  hours   (1.074E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       4.57e-005       11.6         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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