ChemSpider 2D Image | Synaptamide | C24H37NO2

Synaptamide

  • Molecular FormulaC24H37NO2
  • Average mass371.556 Da
  • Monoisotopic mass371.282440 Da
  • ChemSpider ID4446571

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-Hydroxyethyl)-4,7,10,13,16,19-docosahexaenamid [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-Hydroxyethyl)-4,7,10,13,16,19-docosahexaenamide [ACD/IUPAC Name]
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-Hydroxyéthyl)-4,7,10,13,16,19-docosahexaénamide [French] [ACD/IUPAC Name]
162758-94-3 [RN]
4,7,10,13,16,19-Docosahexaenamide, N-(2-hydroxyethyl)-, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
Docosahexaenoyl Ethanolamide
N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine
Synaptamide
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide
[162758-94-3] [RN]
More...

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

LMFA08040009 [DBID]
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-(long-chain-acyl)ethanolamine that is the ethanolamide of (4<stereo>Z</stereo>,7<stereo>Z</stereo>,10<stereo>Z</stereo>,13<stereo>Z</stereo>,16<stereo>Z</stereo>,19<stereo>Z</s tereo>)-docosahexaenoic acid. ChEBI CHEBI:85252
      An N-(long-chain-acyl)ethanolamine that is the ethanolamide of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85252
      An N-acylethanolamine 22:6 that is the ethanolamide of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. ChEBI CHEBI:85252

    • Bio Activity:

      PKA MedChem Express HY-100197
      Protein Tyrosine Kinase/RTK; MedChem Express HY-100197

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

Density: 1.0±0.1 g/cm3
Boiling Point: 544.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 283.3±30.1 °C
Index of Refraction: 1.521
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7398.37
ACD/KOC (pH 5.5): 20470.04
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7398.37
ACD/KOC (pH 7.4): 20470.04
Polar Surface Area: 49 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 389.8±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-014  (Modified Grain method)
    Subcooled liquid VP: 9.56E-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):  0.006321
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.826E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -8.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0480
   Biowin2 (Non-Linear Model)     :   0.9672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9156  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4633
   Biowin6 (MITI Non-Linear Model):   0.1605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6187
 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):  1.27E-009 Pa (9.56E-012 mm Hg)
  Log Koa (Koawin est  ): 15.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+003 
       Octanol/air (Koa) model:  272 
   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 = 363.0465 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 408.6465 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.212 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.845 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    78.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    21.157 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.752 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.757E+005
      Log Koc:  5.245 

 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 = 4.584 (BCF = 3.835e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.054E+006  hours   (2.939E+005 days)
    Half-Life from Model Lake : 7.695E+007  hours   (3.206E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00945         0.235        1000       
   Water     4.38            360          1000       
   Soil      29.6            720          1000       
   Sediment  66              3.24e+003    0          
     Persistence Time: 1.18e+003 hr

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