ChemSpider 2D Image | Lesquerolic acid | C20H38O3

Lesquerolic acid

  • Molecular FormulaC20H38O3
  • Average mass326.514 Da
  • Monoisotopic mass326.282104 Da
  • ChemSpider ID4472235
  • 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

(11Z,14R)-14-Hydroxy-11-icosenoic acid [ACD/IUPAC Name]
(11Z,14R)-14-Hydroxy-11-icosensäure [German] [ACD/IUPAC Name]
(R-(Z))-14-Hydroxy-11-eicosenoic acid
11-Eicosenoic acid, 14-hydroxy-, (11Z,14R)- [ACD/Index Name]
11-Eicosenoic acid, 14-hydroxy-, (R-(Z))-
11-Eicosenoic acid, 14-hydroxy-, (Z)-D-(+)-
11-Eicosenoic acid, 14-hydroxy-, [R-(Z)]-
14R-hydroxy-11Z-eicosenoic acid
Acide (11Z,14R)-14-hydroxy-11-icosénoïque [French] [ACD/IUPAC Name]
Lesquerolic acid [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01050257 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 468.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.2±6.0 kJ/mol
Flash Point: 251.3±17.7 °C
Index of Refraction: 1.479
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 6152.45
ACD/KOC (pH 5.5): 10652.14
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 98.69
ACD/KOC (pH 7.4): 170.88
Polar Surface Area: 58 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 344.8±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-010  (Modified Grain method)
    Subcooled liquid VP: 1.09E-008 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):  0.0515
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081446 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 :   2.89E-009  atm-m3/mole
   Group Method:   7.39E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.970E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -6.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9319
   Biowin2 (Non-Linear Model)     :   0.8783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3005  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7864
   Biowin6 (MITI Non-Linear Model):   0.8399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8353
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  30.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3515 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.9515 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.469 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.352 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (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 = 1.000 (BCF = 10)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.432E+006  hours   (5.965E+004 days)
    Half-Life from Model Lake : 1.562E+007  hours   (6.507E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0776          1.23         1000       
   Water     6.01            208          1000       
   Soil      32.4            416          1000       
   Sediment  61.5            1.87e+003    0          
     Persistence Time: 673 hr




                    

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