ChemSpider 2D Image | colnelenic acid | C18H28O3

colnelenic acid

  • Molecular FormulaC18H28O3
  • Average mass292.413 Da
  • Monoisotopic mass292.203857 Da
  • ChemSpider ID4945818
  • Double-bond stereo - Double-bond stereo


More details:






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

(8E)-9-[(1E,3Z,6Z)-1,3,6-Nonatrien-1-yloxy]-8-nonenoic acid [ACD/IUPAC Name]
(8E)-9-[(1E,3Z,6Z)-1,3,6-Nonatrien-1-yloxy]-8-nonensäure [German] [ACD/IUPAC Name]
52591-16-9 [RN]
8-Nonenoic acid, 9-[(1E,3Z,6Z)-1,3,6-nonatrien-1-yloxy]-, (8E)- [ACD/Index Name]
Acide (8E)-9-[(1E,3Z,6Z)-1,3,6-nonatrién-1-yloxy]-8-nonénoïque [French] [ACD/IUPAC Name]
colnelenic acid
(2'E,4'Z,7'Z,8E)-Colnelenic acid
(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]-8-nonenoic acid
(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoate
(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous
    • Chemical Class:

      A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the <stereo>E</stereo>-hydrogen at position 9 is substituted by a (1<stereo>E</stereo>,3<stereo>Z</stereo>,6<stereo>Z</stere o>)-nona-1,3,6-trien-1-yloxy group. ChEBI CHEBI:60959
      A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60959, CHEBI:60959

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±6.0 kJ/mol
Flash Point: 152.7±22.2 °C
Index of Refraction: 1.503
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 266.46
ACD/KOC (pH 5.5): 1119.92
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 4.27
ACD/KOC (pH 7.4): 17.93
Polar Surface Area: 47 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 301.1±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-007  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  0.05984
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3288 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 :   9.90E-006  atm-m3/mole
   Group Method:   3.97E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.090E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -3.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.123
      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)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.2305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0120
 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):  0.000692 Pa (5.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.00326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.0179 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 280.2179 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.059 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.483 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    26.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    87.621 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    62.503 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1171
      Log Koc:  3.069 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.522E+004  hours   (1051 days)
    Half-Life from Model Lake : 2.753E+005  hours   (1.147E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0225          0.582        1000       
   Water     4.55            360          1000       
   Soil      30.7            720          1000       
   Sediment  64.8            3.24e+003    0          
     Persistence Time: 1.18e+003 hr




                    

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