ChemSpider 2D Image | (2E)-N-Isobutyl-2-tetradecenamide | C18H35NO

(2E)-N-Isobutyl-2-tetradecenamide

  • Molecular FormulaC18H35NO
  • Average mass281.477 Da
  • Monoisotopic mass281.271851 Da
  • ChemSpider ID8237824

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Isobutyl-2-tetradecenamid [German] [ACD/IUPAC Name]
(2E)-N-Isobutyl-2-tetradecenamide [ACD/IUPAC Name]
(2E)-N-Isobutyl-2-tétradécénamide [French] [ACD/IUPAC Name]
2-Tetradecenamide, N-(2-methylpropyl)-, (2E)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 414.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 257.4±6.2 °C
Index of Refraction: 1.459
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21392.13
ACD/KOC (pH 5.5): 43770.54
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21392.13
ACD/KOC (pH 7.4): 43770.54
Polar Surface Area: 29 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 325.6±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-007  (Modified Grain method)
    Subcooled liquid VP: 6.64E-006 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):  0.05574
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.685E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -4.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9321
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8213  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9161  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5079
   Biowin6 (MITI Non-Linear Model):   0.5063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3152
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000885 Pa (6.64E-006 mm Hg)
  Log Koa (Koawin est  ): 10.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00339 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.588 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4402 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.1002 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.764 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.614 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.707E+004
      Log Koc:  4.826 

 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 = 2.714 (BCF = 517.6)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1219  hours   (50.79 days)
    Half-Life from Model Lake : 1.344E+004  hours   (559.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.193           4.96         1000       
   Water     5.5             360          1000       
   Soil      32.7            720          1000       
   Sediment  61.6            3.24e+003    0          
     Persistence Time: 1.1e+003 hr

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