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ChemSpider 2D Image | N-isobutyl-2E,4E,10E,12Z-tetradecatetraen-8-ynamide | C18H25NO

N-isobutyl-2E,4E,10E,12Z-tetradecatetraen-8-ynamide

  • Molecular FormulaC18H25NO
  • Average mass271.397 Da
  • Monoisotopic mass271.193604 Da
  • ChemSpider ID9229951

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,10E,12Z)-N-Isobutyl-2,4,10,12-tetradecatetraen-8-inamid [German] [ACD/IUPAC Name]
(2E,4E,10E,12Z)-N-Isobutyl-2,4,10,12-tetradecatetraen-8-ynamide [ACD/IUPAC Name]
(2E,4E,10E,12Z)-N-Isobutyl-2,4,10,12-tétradécatétraén-8-ynamide [French] [ACD/IUPAC Name]
2,4,10,12-Tetradecatetraen-8-ynamide, N-(2-methylpropyl)-, (2E,4E,10E,12Z)- [ACD/Index Name]
N-isobutyl-2E,4E,10E,12Z-tetradecatetraen-8-ynamide
(2E,4E,10E,12Z)-N-(2-METHYLPROPYL)TETRADECA-2,4,10,12-TETRAEN-8-YNAMIDE
N-(2E,4E,10E,12Z-tetradecatetraen-8-yn-oyl) isobutylamine
N-isobutyltetradeca-2E,4E,10E,12Z-tetraen-8-ynamide

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

Density: 0.9±0.1 g/cm3
Boiling Point: 463.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 284.2±13.7 °C
Index of Refraction: 1.514
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 486.09
ACD/KOC (pH 5.5): 2915.79
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 486.09
ACD/KOC (pH 7.4): 2915.80
Polar Surface Area: 29 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 289.7±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  0.9237
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.961E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -5.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9369
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8435  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9307  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1797
   Biowin6 (MITI Non-Linear Model):   0.0498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9643
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 10.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.0228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.6146 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.249 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.533000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.611 Hrs
   Fraction sorbed to airborne particulates (phi): 0.354 (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 = 3.166 (BCF = 1467)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.495E+004  hours   (1456 days)
    Half-Life from Model Lake : 3.814E+005  hours   (1.589E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0515          0.692        1000       
   Water     17.5            360          1000       
   Soil      61.5            720          1000       
   Sediment  20.9            3.24e+003    0          
     Persistence Time: 597 hr

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