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Search term: 105955-10-0 (Found by approved synonym)
ChemSpider 2D Image | STEARDA | C26H45NO3

STEARDA

  • Molecular FormulaC26H45NO3
  • Average mass419.640 Da
  • Monoisotopic mass419.339935 Da
  • ChemSpider ID8200674

More details:

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

105955-10-0 [RN]
N-[2-(3,4-Dihydroxyphenyl)ethyl]octadecanamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dihydroxyphenyl)ethyl]octadecanamide [ACD/IUPAC Name]
N-[2-(3,4-Dihydroxyphényl)éthyl]octadécanamide [French] [ACD/IUPAC Name]
Octadecanamide, N-[2-(3,4-dihydroxyphenyl)ethyl]- [ACD/Index Name]
STEARDA
[105955-10-0] [RN]
N-[2-(3,4-Dihydroxyphenyl)ethyl]octadecanamide
N-(3,4-dihydroxyphenethyl)stearamide
N-[2-(3,4-dihydroxyphenyl)ethyl]-octadecanamide
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Endogenous fatty acid dopamide that displays 'entourage' effects on endovanilloids NADA and anandamide. Inactive at TRPV1 and CB1 receptors (at concentrations up to 5 ?M) and does not inhibit AMT or F AAH (IC50 > 25 ?M). However, potentiates TRPV1-mediated effects of NADA in vitro and in vivo; enhances effects on intracellular Ca2+ (EC50 lowered 3-fold) and nociception. Also inhibits arachidonate 5 -lipoxygenase (IC50 = 16 nM). Tocris Bioscience 2204
      Endogenous fatty acid dopamide that displays 'entourage' effects on endovanilloids NADA and anandamide. Inactive at TRPV1 and CB1 receptors (at concentrations up to 5 ?M) and does not inhibit AMT or FAAH (IC50 > 25 ?M). However, potentiates TRPV1-mediated effects of NADA in vitro and in vivo; enhances effects on intracellular Ca2+ (EC50 lowered 3-fold) and nociception. Also inhibits arachidonate 5-lipoxygenase (IC50 = 16 nM). Tocris Bioscience 2204
      Endogenous fatty acid dopamide that displays 'entourage' effects on endovanilloids NADA and anandamide. Inactive at TRPV1 and CB1 receptors (at concentrations up to 5 muM) and does not inhibit AMT or FAAH (IC50 > 25 muM). However, potentiates TRPV1-mediated effects of NADA in vitro and in vivo; enhances effects on intracellular Ca2+ (EC50 lowered 3-fold) and nociception. Also inhibits arachidonate 5-lipoxygenase (IC50 = 16 nM). Tocris Bioscience 2204
      Endogenous lipid, active in vivo. Enhances effects of endovanilloids at TRPV1 receptors Tocris Bioscience 2204
      Ion Channels Tocris Bioscience 2204
      Transient Receptor Potential Channels Tocris Bioscience 2204
      TRPV Tocris Bioscience 2204

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

Density: 1.0±0.1 g/cm3
Boiling Point: 608.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 322.0±28.7 °C
Index of Refraction: 1.512
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.29
ACD/LogD (pH 5.5): 8.33
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 814222.75
ACD/LogD (pH 7.4): 8.33
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 808130.81
Polar Surface Area: 70 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 422.2±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) =  8.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-015  (Modified Grain method)
    Subcooled liquid VP: 1.78E-012 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):  0.0005892
       log Kow used: 8.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.623E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.40  (KowWin est)
  Log Kaw used:  -12.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1526
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5282
   Biowin6 (MITI Non-Linear Model):   0.4576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0661
 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):  2.37E-010 Pa (1.78E-012 mm Hg)
  Log Koa (Koawin est  ): 21.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  5.69E+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 =  93.6779 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.932E+007
      Log Koc:  7.467 

 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 = 1.392 (BCF = 24.67)
       log Kow used: 8.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.526E+011  hours   (1.886E+010 days)
    Half-Life from Model Lake : 4.937E+012  hours   (2.057E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00621         2.74         1000       
   Water     1.64            900          1000       
   Soil      38.3            1.8e+003     1000       
   Sediment  60              8.1e+003     0          
     Persistence Time: 3.9e+003 hr

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