ChemSpider 2D Image | {(3E,6Z,9Z,12R,14S)-12-Hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxooxacyclotetradeca-3,6,9-trien-4-yl}acetic acid | C27H44O6

{(3E,6Z,9Z,12R,14S)-12-Hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxooxacyclotetradeca-3,6,9-trien-4-yl}acetic acid

  • Molecular FormulaC27H44O6
  • Average mass464.635 Da
  • Monoisotopic mass464.313782 Da
  • ChemSpider ID4948146
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

{(3E,6Z,9Z,12R,14S)-12-Hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxooxacyclotetradeca-3,6,9-trien-4-yl}acetic acid [ACD/IUPAC Name]
{(3E,6Z,9Z,12R,14S)-12-Hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxooxacyclotetradeca-3,6,9-trien-4-yl}essigsäure [German] [ACD/IUPAC Name]
Acide {(3E,6Z,9Z,12R,14S)-12-hydroxy-14-[(2R)-2-hydroxyundécyl]-10-méthyl-2-oxooxacyclotétradéca-3,6,9-trién-4-yl}acétique [French] [ACD/IUPAC Name]
Oxacyclotetradeca-3,6,9-triene-4-acetic acid, 12-hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxo-, (3E,6Z,9Z,12R,14S)- [ACD/Index Name]
113702-00-4 [RN]
Aerocavin
Oxacyclotetradeca-3,6,9-triene-4-acetic acid, 12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-, (3E,6E,9E,12R*,14S*(R*))-(+)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 659.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±6.0 kJ/mol
Flash Point: 211.9±25.0 °C
Index of Refraction: 1.497
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 2289.19
ACD/KOC (pH 5.5): 4525.17
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 36.03
ACD/KOC (pH 7.4): 71.21
Polar Surface Area: 104 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 445.0±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-018  (Modified Grain method)
    Subcooled liquid VP: 1.63E-015 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):  0.0379
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.210E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -10.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1991
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2955  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3199  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7499
   Biowin6 (MITI Non-Linear Model):   0.4344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3822
 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):  2.17E-013 Pa (1.63E-015 mm Hg)
  Log Koa (Koawin est  ): 16.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+007 
       Octanol/air (Koa) model:  1.23E+004 
   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 = 217.6431 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    70.393753 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.443 Min
   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    :  837.7
      Log Koc:  2.923 

 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: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.799E+009  hours   (1.999E+008 days)
    Half-Life from Model Lake : 5.235E+010  hours   (2.181E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0313          0.293        1000       
   Water     13.7            208          1000       
   Soil      45.6            416          1000       
   Sediment  40.7            1.87e+003    0          
     Persistence Time: 444 hr




                    

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