ChemSpider 2D Image | (3Z,5E,9E,11Z,17E,19E)-8,14-Dihydroxy-24-methyloxacyclotetracosa-3,5,9,11,17,19-hexaene-2,16-dione | C24H32O5

(3Z,5E,9E,11Z,17E,19E)-8,14-Dihydroxy-24-methyloxacyclotetracosa-3,5,9,11,17,19-hexaene-2,16-dione

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID8153944

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z,5E,9E,11Z,17E,19E)-8,14-Dihydroxy-24-methyloxacyclotetracosa-3,5,9,11,17,19-hexaen-2,16-dion [German] [ACD/IUPAC Name]
(3Z,5E,9E,11Z,17E,19E)-8,14-Dihydroxy-24-methyloxacyclotetracosa-3,5,9,11,17,19-hexaene-2,16-dione [ACD/IUPAC Name]
(3Z,5E,9E,11Z,17E,19E)-8,14-Dihydroxy-24-méthyloxacyclotétracosa-3,5,9,11,17,19-hexaène-2,16-dione [French] [ACD/IUPAC Name]
Oxacyclotetracosa-3,5,9,11,17,19-hexaene-2,16-dione, 8,14-dihydroxy-24-methyl-, (3Z,5E,9E,11Z,17E,19E)- [ACD/Index Name]
macrolactin E

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

Density: 1.0±0.1 g/cm3
Boiling Point: 654.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±6.0 kJ/mol
Flash Point: 221.8±25.0 °C
Index of Refraction: 1.503
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.41
ACD/KOC (pH 5.5): 583.96
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.41
ACD/KOC (pH 7.4): 583.95
Polar Surface Area: 84 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 383.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-016  (Modified Grain method)
    Subcooled liquid VP: 8.43E-014 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):  8.685
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.615E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0553
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5347
   Biowin6 (MITI Non-Linear Model):   0.0865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6820
 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):  1.12E-011 Pa (8.43E-014 mm Hg)
  Log Koa (Koawin est  ): 13.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+005 
       Octanol/air (Koa) model:  5.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 371.8227 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.712 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    42.529999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.802 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    :  285.7
      Log Koc:  2.456 

 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 = 1.594 (BCF = 39.25)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+009  hours   (4.521E+007 days)
    Half-Life from Model Lake : 1.184E+010  hours   (4.932E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0342          0.334        1000       
   Water     25.4            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.409           3.24e+003    0          
     Persistence Time: 461 hr

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