ChemSpider 2D Image | Spilanthol | C14H23NO


  • Molecular FormulaC14H23NO
  • Average mass221.339 Da
  • Monoisotopic mass221.177963 Da
  • ChemSpider ID4509783
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

(2E,6Z,8E)-N-Isobutyl-2,6,8-decatrienamid [German] [ACD/IUPAC Name]
(2E,6Z,8E)-N-Isobutyl-2,6,8-decatrienamide [ACD/IUPAC Name]
(2E,6Z,8E)-N-Isobutyl-2,6,8-décatriénamide [French] [ACD/IUPAC Name]
2,6,8-Decatrienamide, N-(2-methylpropyl)-, (2E,6Z,8E)- [ACD/Index Name]
25394-57-4 [RN]
2U2U4U1VM1Y1&1 &&(2E,6Z,8E)- Form [WLN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 384.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 234.0±10.9 °C
Index of Refraction: 1.484
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.95
ACD/KOC (pH 5.5): 1214.17
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.95
ACD/KOC (pH 7.4): 1214.17
Polar Surface Area: 29 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 246.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-006  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  13.32
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -5.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9542  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0029  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3162
   Biowin6 (MITI Non-Linear Model):   0.1736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8173
 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):  0.00784 Pa (5.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  0.000358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.0278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.1046 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.7646 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.725 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.568748 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    33.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.844 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.830 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5796
      Log Koc:  3.763 

 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 = 2.370 (BCF = 234.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5313  hours   (221.4 days)
    Half-Life from Model Lake : 5.808E+004  hours   (2420 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0528          0.534        1000       
   Water     23.8            360          1000       
   Soil      73.2            720          1000       
   Sediment  2.96            3.24e+003    0          
     Persistence Time: 477 hr


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