ChemSpider 2D Image | (5Z,8Z,11Z,14Z)-N-Isopropyl-5,8,11,14-icosatetraenamide | C23H39NO

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

  • Molecular FormulaC23H39NO
  • Average mass345.562 Da
  • Monoisotopic mass345.303162 Da
  • ChemSpider ID4446516
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z,8Z,11Z,14Z)-N-Isopropyl-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-Isopropyl-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-Isopropyl-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenamide, N-(1-methylethyl)-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid isopropylamide
(5Z,8Z,11Z,14Z)-N-(propan-2-yl)icosa-5,8,11,14-tetraenamide
N-isopropyl arachidonoyl amine
N-isopropyl-5Z,8Z,11Z,14Z-eicosatetraenoyl amine
N-isopropylarachidonoylamide

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

LMFA08020010 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 490.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 305.2±10.6 °C
Index of Refraction: 1.490
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 96384.43
ACD/KOC (pH 5.5): 128567.54
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 96384.54
ACD/KOC (pH 7.4): 128567.68
Polar Surface Area: 29 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 389.0±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) =  8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.0006646
       log Kow used: 8.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (KowWin est)
  Log Kaw used:  -3.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9016
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8237  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.1107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7824
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 11.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.9724 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.3724 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.505 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.081 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): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.431E+006
      Log Koc:  6.156 

 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 = 1.677 (BCF = 47.48)
       log Kow used: 8.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        258  hours   (10.75 days)
    Half-Life from Model Lake :       2970  hours   (123.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00529         0.347        1000       
   Water     1.91            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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