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ChemSpider 2D Image | (5Z,8Z,11Z,14Z)-N-Methyl-5,8,11,14-icosatetraenamide | C21H35NO

(5Z,8Z,11Z,14Z)-N-Methyl-5,8,11,14-icosatetraenamide

  • Molecular FormulaC21H35NO
  • Average mass317.509 Da
  • Monoisotopic mass317.271851 Da
  • ChemSpider ID4446513
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z,8Z,11Z,14Z)-N-Methyl-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-Methyl-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-Méthyl-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenamide, N-methyl-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid methylamide
(5Z,8Z,11Z,14Z)-N-methylicosa-5,8,11,14-tetraenamide
[156910-29-1]
156910-29-1 [RN]
Arachidonoyl-N-methyl amide
MFCD12912232
More...

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

LMFA08020007 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 469.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 291.6±10.6 °C
Index of Refraction: 1.492
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32648.42
ACD/KOC (pH 5.5): 59238.82
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32648.45
ACD/KOC (pH 7.4): 59238.88
Polar Surface Area: 29 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 355.6±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-009  (Modified Grain method)
    Subcooled liquid VP: 3.38E-007 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):  0.005835
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.494E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -4.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9150
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4386
   Biowin6 (MITI Non-Linear Model):   0.2327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5370
 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):  4.51E-005 Pa (3.38E-007 mm Hg)
  Log Koa (Koawin est  ): 11.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0666 
       Octanol/air (Koa) model:  0.0474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.2415 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 276.6414 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.521 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.838 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.02E+005
      Log Koc:  5.701 

 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 = 2.921 (BCF = 834.6)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      434.7  hours   (18.11 days)
    Half-Life from Model Lake :       4892  hours   (203.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.00543         0.351        1000       
   Water     2.03            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.06e+003 hr




                    

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