ChemSpider 2D Image | N-isobutyl-(2E,4E,14Z)-eicosatrienamide | C24H43NO

N-isobutyl-(2E,4E,14Z)-eicosatrienamide

  • Molecular FormulaC24H43NO
  • Average mass361.604 Da
  • Monoisotopic mass361.334473 Da
  • ChemSpider ID8514104

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,14Z)-N-(2-methylpropyl)icosa-2,4,14-trienamide
(2E,4E,14Z)-N-Isobutyl-2,4,14-icosatrienamid [German] [ACD/IUPAC Name]
(2E,4E,14Z)-N-Isobutyl-2,4,14-icosatrienamide [ACD/IUPAC Name]
(2E,4E,14Z)-N-Isobutyl-2,4,14-icosatriénamide [French] [ACD/IUPAC Name]
151391-70-7 [RN]
2,4,14-Eicosatrienamide, N-(2-methylpropyl)-, (2E,4E,14Z)- [ACD/Index Name]
N-isobutyl-(2E,4E,14Z)-eicosatrienamide
(2E,4E,14Z)-N-Isobutyleicosa-2,4,14-trienamide
2,4,14-Eicosatrienoic acid isobutylamide
N-Isobutyl-2,4,14-eicosatrienamide

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 503.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 314.2±10.3 °C
Index of Refraction: 1.480
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.72
ACD/LogD (pH 5.5): 7.64
ACD/BCF (pH 5.5): 376018.84
ACD/KOC (pH 5.5): 340649.41
ACD/LogD (pH 7.4): 7.64
ACD/BCF (pH 7.4): 376018.84
ACD/KOC (pH 7.4): 340649.41
Polar Surface Area: 29 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 411.9±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) =  8.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 8.37E-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):  0.0001326
       log Kow used: 8.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.957E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.90  (KowWin est)
  Log Kaw used:  -3.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8940
   Biowin2 (Non-Linear Model)     :   0.9175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8005  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3931
   Biowin6 (MITI Non-Linear Model):   0.2117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5574
 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):  1.12E-005 Pa (8.37E-008 mm Hg)
  Log Koa (Koawin est  ): 12.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0979 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 142.6979 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.899 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.264999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.264999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.64E+006
      Log Koc:  6.422 

 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 = 0.709 (BCF = 5.119)
       log Kow used: 8.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      402.4  hours   (16.77 days)
    Half-Life from Model Lake :       4550  hours   (189.6 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       0.0124          0.84         1000       
   Water     1.89            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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