PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 8S-HETE | C20H32O3

8S-HETE

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID4446278
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5Z,8S,9E,11Z,14Z)-8-Hydroxy-5,9,11,14-icosatetraenoic acid [ACD/IUPAC Name]
(5Z,8S,9E,11Z,14Z)-8-Hydroxy-5,9,11,14-icosatetraensäure [German] [ACD/IUPAC Name]
(5Z,8S,9E,11Z,14Z)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid
200-578-6 [EINECS]
5,9,11,14-Eicosatetraenoic acid, 8-hydroxy-, (5Z,8S,9E,11Z,14Z)- [ACD/Index Name]
8(S)-HETE
8S-HETE
98462-03-4 [RN]
Acide (5Z,8S,9E,11Z,14Z)-8-hydroxy-5,9,11,14-icosatétraénoïque [French] [ACD/IUPAC Name]
MFCD00063584
More...

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

C14776 [DBID]
CHEBI:34486 [DBID]
H4019_SIGMA [DBID]
LMFA03060006 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 471.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 252.8±25.2 °C
Index of Refraction: 1.514
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 716.18
ACD/KOC (pH 5.5): 2247.68
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 11.42
ACD/KOC (pH 7.4): 35.85
Polar Surface Area: 58 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 325.6±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-010  (Modified Grain method)
    Subcooled liquid VP: 5.21E-009 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):  0.1989
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86547 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 :   1.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.968E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -7.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9348
   Biowin2 (Non-Linear Model)     :   0.8872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3139  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5450
   Biowin6 (MITI Non-Linear Model):   0.3603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2382
 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):  6.95E-007 Pa (5.21E-009 mm Hg)
  Log Koa (Koawin est  ): 13.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.6090 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 289.8090 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.044 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.573 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    58.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    72.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    28.452 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    22.920 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1945
      Log Koc:  3.289 

 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: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.551E+005  hours   (2.73E+004 days)
    Half-Life from Model Lake : 7.146E+006  hours   (2.978E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0246          0.315        1000       
   Water     7.52            208          1000       
   Soil      33.7            416          1000       
   Sediment  58.7            1.87e+003    0          
     Persistence Time: 602 hr




                    

Click to predict properties on the Chemicalize site






Advertisement