ChemSpider 2D Image | (4Z,7Z,11E,13Z,15E,19Z)-10,17-Dihydroxy-4,7,11,13,15,19-docosahexaenoic acid | C22H32O4

(4Z,7Z,11E,13Z,15E,19Z)-10,17-Dihydroxy-4,7,11,13,15,19-docosahexaenoic acid

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID9856731

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z,7Z,11E,13Z,15E,19Z)-10,17-Dihydroxy-4,7,11,13,15,19-docosahexaenoic acid [ACD/IUPAC Name]
(4Z,7Z,11E,13Z,15E,19Z)-10,17-Dihydroxy-4,7,11,13,15,19-docosahexaensäure [German] [ACD/IUPAC Name]
4,7,11,13,15,19-Docosahexaenoic acid, 10,17-dihydroxy-, (4Z,7Z,11E,13Z,15E,19Z)- [ACD/Index Name]
Acide (4Z,7Z,11E,13Z,15E,19Z)-10,17-dihydroxy-4,7,11,13,15,19-docosahexaénoïque [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 559.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.7±6.0 kJ/mol
Flash Point: 306.2±26.6 °C
Index of Refraction: 1.546
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 32.77
ACD/KOC (pH 5.5): 224.41
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.53
Polar Surface Area: 78 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 343.8±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.96E-011 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):  0.1105
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.873E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -8.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0745
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3854  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2412  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4129
   Biowin6 (MITI Non-Linear Model):   0.1193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1670
 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):  2.61E-009 Pa (1.96E-011 mm Hg)
  Log Koa (Koawin est  ): 14.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+003 
       Octanol/air (Koa) model:  82.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 361.6868 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 390.9468 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.292 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.699 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.833748 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    66.402496 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    36.808 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    24.852 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.2
      Log Koc:  2.511 

 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: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+007  hours   (7.126E+005 days)
    Half-Life from Model Lake : 1.866E+008  hours   (7.774E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0314          0.329        1000       
   Water     11.3            208          1000       
   Soil      41.1            416          1000       
   Sediment  47.6            1.87e+003    0          
     Persistence Time: 494 hr

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