ChemSpider 2D Image | xestin A | C26H44O5

xestin A

  • Molecular FormulaC26H44O5
  • Average mass436.625 Da
  • Monoisotopic mass436.318878 Da
  • ChemSpider ID4509024

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{(3R,6R)-6-Méthoxy-6-[(14E,16E)-14,16-octadécadién-1-yl]-3,6-dihydro-1,2-dioxin-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1,2-Dioxin-3-acetic acid, 3,6-dihydro-6-methoxy-6-[(14E,16E)-14,16-octadecadien-1-yl]-, methyl ester, (3R,6R)- [ACD/Index Name]
Methyl {(3R,6R)-6-methoxy-6-[(14E,16E)-14,16-octadecadien-1-yl]-3,6-dihydro-1,2-dioxin-3-yl}acetate [ACD/IUPAC Name]
Methyl-{(3R,6R)-6-methoxy-6-[(14E,16E)-14,16-octadecadien-1-yl]-3,6-dihydro-1,2-dioxin-3-yl}acetat [German] [ACD/IUPAC Name]
xestin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478559/

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

NSC647638 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 494.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 206.1±28.8 °C
Index of Refraction: 1.493
Molar Refractivity: 127.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 7.28
ACD/BCF (pH 5.5): 201573.45
ACD/KOC (pH 5.5): 218016.34
ACD/LogD (pH 7.4): 7.28
ACD/BCF (pH 7.4): 201573.45
ACD/KOC (pH 7.4): 218016.34
Polar Surface Area: 54 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 438.0±5.0 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) =  9.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-009  (Modified Grain method)
    Subcooled liquid VP: 1.1E-007 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):  1.204e-005
       log Kow used: 9.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0891e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.57  (KowWin est)
  Log Kaw used:  -3.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2910
   Biowin2 (Non-Linear Model)     :   0.0816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5686
   Biowin6 (MITI Non-Linear Model):   0.2264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1778
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  3.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0388 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    33.137501 E-17 cm3/molecule-sec
      Half-Life =     0.035 Days (at 7E11 mol/cm3)
      Half-Life =     49.800 Min
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.282E+006
      Log Koc:  6.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      216.4  hours   (9.016 days)
    Half-Life from Model Lake :       2536  hours   (105.7 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00726         0.482        1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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