ChemSpider 2D Image | colneleic acid | C18H30O3

colneleic acid

  • Molecular FormulaC18H30O3
  • Average mass294.429 Da
  • Monoisotopic mass294.219482 Da
  • ChemSpider ID4945820
  • Double-bond stereo - Double-bond stereo


More details:






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

(8E)-9-[(1E,3Z)-1,3-Nonadien-1-yloxy]-8-nonenoic acid [ACD/IUPAC Name]
(8E)-9-[(1E,3Z)-1,3-Nonadien-1-yloxy]-8-nonensäure [German] [ACD/IUPAC Name]
8-Nonenoic acid, 9-[(1E,3Z)-1,3-nonadien-1-yloxy]-, (8E)- [ACD/Index Name]
Acide (8E)-9-[(1E,3Z)-1,3-nonadién-1-yloxy]-8-nonénoïque [French] [ACD/IUPAC Name]
colneleic acid
(2'E,4'Z,8E)-Colneleic acid
(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoic acid
(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoic acid
52761-34-9 [RN]
8-Nonenoic acid, 9-(1,3-nonadienyloxy)-, (E,E,Z)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA10000001 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 437.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±6.0 kJ/mol
Flash Point: 147.8±20.3 °C
Index of Refraction: 1.490
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1152.93
ACD/KOC (pH 5.5): 3195.65
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 18.46
ACD/KOC (pH 7.4): 51.16
Polar Surface Area: 47 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 307.5±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-007  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  0.03817
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9702 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 :   1.13E-005  atm-m3/mole
   Group Method:   1.51E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.999E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -3.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4411
   Biowin2 (Non-Linear Model)     :   0.1077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2028  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0678  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5505
   Biowin6 (MITI Non-Linear Model):   0.3866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1871
 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):  0.000847 Pa (6.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.00473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.8736 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 219.4736 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.606 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.585 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.167 (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: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6655  hours   (277.3 days)
    Half-Life from Model Lake : 7.274E+004  hours   (3031 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0372          0.964        1000       
   Water     4.25            360          1000       
   Soil      29.6            720          1000       
   Sediment  66.2            3.24e+003    0          
     Persistence Time: 1.2e+003 hr




                    

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