ChemSpider 2D Image | (9Z)-11-{(3S)-3-[(2Z)-2-Penten-1-yl]-2-oxiranylidene}-9-undecenoate | C18H27O3

(9Z)-11-{(3S)-3-[(2Z)-2-Penten-1-yl]-2-oxiranylidene}-9-undecenoate

  • Molecular FormulaC18H27O3
  • Average mass291.406 Da
  • Monoisotopic mass291.196564 Da
  • ChemSpider ID17229512

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(9Z)-11-{(3S)-3-[(2Z)-2-Penten-1-yl]-2-oxiranyliden}-9-undecenoat [German] [ACD/IUPAC Name]
(9Z)-11-{(3S)-3-[(2Z)-2-Penten-1-yl]-2-oxiranylidene}-9-undecenoate [ACD/IUPAC Name]
(9Z)-11-{(3S)-3-[(2Z)-2-Pentén-1-yl]-2-oxiranylidène}-9-undécénoate [French] [ACD/IUPAC Name]
9-Undecenoic acid, 11-[(3S)-3-[(2Z)-2-penten-1-yl]-2-oxiranylidene]-, ion(1-), (9Z)- [ACD/Index Name]
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate
(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoate
(9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate
  • Miscellaneous

    • Chemical Class:

      An unsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid. ChEBI CHEBI:36438

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

Density:
Boiling Point: 414.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±6.0 kJ/mol
Flash Point: 140.1±16.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 327.32
ACD/KOC (pH 5.5): 1302.53
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 5.25
ACD/KOC (pH 7.4): 20.88
Polar Surface Area: 53 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-007  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  0.3009
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9954 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -4.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4421
   Biowin2 (Non-Linear Model)     :   0.1104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2072  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0707  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5134
   Biowin6 (MITI Non-Linear Model):   0.2708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2740
 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):  0.000729 Pa (5.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00411 
       Octanol/air (Koa) model:  0.0056 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.5369 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 323.1369 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.406 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.832 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   184.112503 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   191.112503 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     8.963 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.635 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1124
      Log Koc:  3.051 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1150  hours   (47.91 days)
    Half-Life from Model Lake : 1.269E+004  hours   (528.7 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0067          0.126        1000       
   Water     8.33            360          1000       
   Soil      38.4            720          1000       
   Sediment  53.3            3.24e+003    0          
     Persistence Time: 904 hr

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