ChemSpider 2D Image | (5Z,8Z,11Z,14Z)-7,7-Dimethyl-5,8,11,14-icosatetraenoic acid | C22H36O2

(5Z,8Z,11Z,14Z)-7,7-Dimethyl-5,8,11,14-icosatetraenoic acid

  • Molecular FormulaC22H36O2
  • Average mass332.520 Da
  • Monoisotopic mass332.271515 Da
  • ChemSpider ID4944457

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z,8Z,11Z,14Z)-7,7-Dimethyl-5,8,11,14-icosatetraenoic acid [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-7,7-Dimethyl-5,8,11,14-icosatetraensäure [German] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, 7,7-dimethyl-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
Acide (5Z,8Z,11Z,14Z)-7,7-diméthyl-5,8,11,14-icosatétraénoïque [French] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-7,7-dimethylicosa-5,8,11,14-tetraenoic acid
5,8,11,14-Eicostatetraenoic acid, 7,7-dimethyl-, (all-Z)-
7,7-Dimethylarachidonic acid
7,7-Dimethyl-icosa-5,8,11,14-tetraenoic acid
85924-31-8 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 457.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 353.7±18.0 °C
Index of Refraction: 1.498
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 23814.35
ACD/KOC (pH 5.5): 27733.50
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 380.42
ACD/KOC (pH 7.4): 443.03
Polar Surface Area: 37 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 360.8±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) =  8.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.0004563
       log Kow used: 8.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.514E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.94  (KowWin est)
  Log Kaw used:  -2.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5864
   Biowin2 (Non-Linear Model)     :   0.2790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4671
   Biowin6 (MITI Non-Linear Model):   0.1996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2221
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  0.0552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.0371 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 267.4371 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.541 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.796 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.137501 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    42.275002 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.014 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.651 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.436E+004
      Log Koc:  4.975 

 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: 8.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.12  hours
    Half-Life from Model Lake :      296.1  hours   (12.34 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       0.02            0.524        1000       
   Water     3.75            360          1000       
   Soil      28.1            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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