ChemSpider 2D Image | AMG 9810 | C21H23NO3

AMG 9810

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID592741

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-tert-Butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acrylamide
(2E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
(2E)-N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-méthyl-2-propanyl)phényl]acrylamide [French] [ACD/IUPAC Name]
182HIJ2D7F
2E-N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[4-(1,1-dimethylethyl)phenyl]-2-Propenamide
2-Propenamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1,1-dimethylethyl)phenyl]-, (2E)- [ACD/Index Name]
3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide
545395-94-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00045108 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1188
      Ion Channels Tocris Bioscience 2316
      Ion channels/Voltage-gated ion channel/TRP/TRPV Hello Bio HB1188
      Potent and selective, competitive antagonist of TRPV1 Tocris Bioscience 2316
      Potent and selective, competitive vanilloid TRPV1 receptor antagonist (IC50 = 17 nM). Inhibits capsaicin-, proton-, heat- and endogenous ligand-induced activation of human and rat recombinant TRPV1 re ceptors. Displays antihyperalgesic properties in a rat model of inflammatory pain. Tocris Bioscience 2316
      Potent and selective, competitive vanilloid TRPV1 receptor antagonist (IC50 = 17 nM). Inhibits capsaicin-, proton-, heat- and endogenous ligand-induced activation of human and rat recombinant TRPV1 receptors. Displays antihyperalgesic properties in a rat model of inflammatory pain. Tocris Bioscience 2316
      Potent, selective and competitive TRPV1 channel antagonist (IC<sub>50</sub> values are 24.5 and 85.6 nM for human and rat TRPV1 respectively). Competitively inhibits capsaicin binding to rat TRPV1. Displays antihyperalgesic effects. Hello Bio HB1188
      Potent, selective, competitive TRPV1 channel antagonist Hello Bio HB1188
      Transient Receptor Potential Channels Tocris Bioscience 2316
      TRPV Tocris Bioscience 2316

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.8±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 903.73
ACD/KOC (pH 5.5): 4544.96
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 903.75
ACD/KOC (pH 7.4): 4545.03
Polar Surface Area: 48 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 287.0±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  0.3643
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -10.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8769
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0709  (months      )
   Biowin4 (Primary Survey Model) :   3.5671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4036
   Biowin6 (MITI Non-Linear Model):   0.1352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0038
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 15.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.2574 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 236.9174 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.548 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.542 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): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.214E+004
      Log Koc:  4.084 

 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 = 3.183 (BCF = 1523)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+009  hours   (7.713E+007 days)
    Half-Life from Model Lake : 2.019E+010  hours   (8.414E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       9.77e-005       1.05         1000       
   Water     6.01            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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