ChemSpider 2D Image | EICOSADIENOIC ACID | C20H36O2

EICOSADIENOIC ACID

  • Molecular FormulaC20H36O2
  • Average mass308.499 Da
  • Monoisotopic mass308.271515 Da
  • ChemSpider ID9658485

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2,4-Icosadienoic acid [ACD/IUPAC Name]
(2E,4E)-2,4-Icosadiensäure [German] [ACD/IUPAC Name]
11Z,15Z-eicosadienoic acid
2,4-Eicosadienoic acid, (2E,4E)- [ACD/Index Name]
8Z,11Z-eicosadienoic acid
Acide (2E,4E)-2,4-icosadiénoïque [French] [ACD/IUPAC Name]
EICOSADIENOIC ACID
(2E,4E)-icosa-2,4-dienoic acid
Dihomo-linoleic acid (20:2N6)

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

Density: 0.9±0.1 g/cm3
Boiling Point: 439.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±6.0 kJ/mol
Flash Point: 330.7±11.0 °C
Index of Refraction: 1.478
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.78
ACD/LogD (pH 5.5): 7.10
ACD/BCF (pH 5.5): 85663.16
ACD/KOC (pH 5.5): 62469.99
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 1345.98
ACD/KOC (pH 7.4): 981.56
Polar Surface Area: 37 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 340.5±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) =  8.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-007  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  0.001507
       log Kow used: 8.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00080385 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-005  atm-m3/mole
   Group Method:   7.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.142E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.50  (KowWin est)
  Log Kaw used:  -2.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7818
   Biowin2 (Non-Linear Model)     :   0.7530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1804  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6925
   Biowin6 (MITI Non-Linear Model):   0.7110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6953
 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):  0.000553 Pa (4.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00542 
       Octanol/air (Koa) model:  0.0628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6415 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.843 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.97E+004
      Log Koc:  4.599 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      137.8  hours   (5.742 days)
    Half-Life from Model Lake :       1651  hours   (68.78 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0794          2.16         1000       
   Water     3.75            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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