ChemSpider 2D Image | (2Z,4E,10Z)-N-Isobutyl-2,4,10-dodecatrien-8-ynamide | C16H23NO

(2Z,4E,10Z)-N-Isobutyl-2,4,10-dodecatrien-8-ynamide

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID4483649

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,4E,10Z)-N-Isobutyl-2,4,10-dodecatrien-8-inamid [German] [ACD/IUPAC Name]
(2Z,4E,10Z)-N-Isobutyl-2,4,10-dodecatrien-8-ynamide [ACD/IUPAC Name]
(2Z,4E,10Z)-N-Isobutyl-2,4,10-dodécatrién-8-ynamide [French] [ACD/IUPAC Name]
(2Z,4E,10Z)-N-Isobutyldodeca-2,4,10-trien-8-ynamide
2,4,10-Dodecatrien-8-ynamide, N-(2-methylpropyl)-, (2Z,4E,10Z)- [ACD/Index Name]
dodeca-2Z,4E,10Z-trien-8-ynoic acid isobutylamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL456939/

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

Density: 0.9±0.1 g/cm3
Boiling Point: 427.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 261.0±13.7 °C
Index of Refraction: 1.504
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 214.82
ACD/KOC (pH 5.5): 1625.22
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.82
ACD/KOC (pH 7.4): 1625.22
Polar Surface Area: 29 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 263.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-005 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):  5.841
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -6.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8409
   Biowin2 (Non-Linear Model)     :   0.9017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2447
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4995
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.00488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.3346 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.2146 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.796 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.836750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     6.405499 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.712 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.294 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.972E+004
      Log Koc:  4.295 

 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 = 2.576 (BCF = 376.5)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.188E+004  hours   (1745 days)
    Half-Life from Model Lake :  4.57E+005  hours   (1.904E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0381          1.19         1000       
   Water     15              900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  6.34            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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