ChemSpider 2D Image | (2E,4E)-N-Isobutyl-2,4-undecadiene-7,9-diynamide | C15H19NO

(2E,4E)-N-Isobutyl-2,4-undecadiene-7,9-diynamide

  • Molecular FormulaC15H19NO
  • Average mass229.318 Da
  • Monoisotopic mass229.146667 Da
  • ChemSpider ID552316
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-N-Isobutyl-2,4-undecadien-7,9-diinamid [German] [ACD/IUPAC Name]
(2E,4E)-N-Isobutyl-2,4-undecadiene-7,9-diynamide [ACD/IUPAC Name]
(2E,4E)-N-Isobutyl-2,4-undécadiène-7,9-diynamide [French] [ACD/IUPAC Name]
(2E,4E)-N-Isobutylundeca-2,4-diene-7,9-diynamide
2,4-Undecadiene-7,9-diynamide, N-(2-methylpropyl)-, (2E,4E)- [ACD/Index Name]
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide
2,4-Undecadiene-7,9-diynoic acid isobutylamide
402943-09-3 [RN]
Neopellitorine A
Undeca-2,4-diene-7,9-diynoic acid isobutyl-amide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 441.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 268.0±13.7 °C
Index of Refraction: 1.515
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.21
ACD/KOC (pH 5.5): 894.03
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.21
ACD/KOC (pH 7.4): 894.03
Polar Surface Area: 29 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 236.3±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  17.59
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -6.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2307
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3785
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.00545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.9009 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.271000 E-17 cm3/molecule-sec
      Half-Life =     0.217 Days (at 7E11 mol/cm3)
      Half-Life =      5.218 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.069E+004
      Log Koc:  4.029 

 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 = 2.223 (BCF = 167)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+005  hours   (5315 days)
    Half-Life from Model Lake : 1.392E+006  hours   (5.799E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0286          1.4          1000       
   Water     14.2            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  2.09            8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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