ChemSpider 2D Image | 20-deoxo-23-deoxytylonolide | C23H38O5

20-deoxo-23-deoxytylonolide

  • Molecular FormulaC23H38O5
  • Average mass394.545 Da
  • Monoisotopic mass394.271912 Da
  • ChemSpider ID8425539

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-Diethyl-4,6-dihydroxy-5,9,13,15-tetramethyloxacyclohexadeca-11,13-dien-2,10-dion [German] [ACD/IUPAC Name]
(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-Diethyl-4,6-dihydroxy-5,9,13,15-tetramethyloxacyclohexadeca-11,13-diene-2,10-dione [ACD/IUPAC Name]
(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-Diéthyl-4,6-dihydroxy-5,9,13,15-tétraméthyloxacyclohexadéca-11,13-diène-2,10-dione [French] [ACD/IUPAC Name]
20-deoxo-23-deoxytylonolide
74758-60-4 [RN]
Oxacyclohexadeca-11,13-diene-2,10-dione, 7,16-diethyl-4,6-dihydroxy-5,9,13,15-tetramethyl-, (4R,5S,6S,7S,9R,11E,13E,15S,16R)- [ACD/Index Name]
20-Deoxo-12,13-desepoxy-12,13-dehydrorosaranolide
20-Dsdr
Protylonolide
Tylactone
  • Miscellaneous

    • Chemical Class:

      A 16-membererd macrolide that is the aglycone of the antibiotic 5-<element>O</element>-<stereo>beta</stereo>-<stereo>D</stereo>-mycaminosyltylactone. ChEBI CHEBI:29700
      A 16-membererd macrolide that is the aglycone of the antibiotic 5-O-beta-D-mycaminosyltylactone. ChEBI CHEBI:29700

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

Density: 1.0±0.1 g/cm3
Boiling Point: 573.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 189.4±23.6 °C
Index of Refraction: 1.465
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 426.74
ACD/KOC (pH 5.5): 2656.27
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 426.74
ACD/KOC (pH 7.4): 2656.27
Polar Surface Area: 84 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 401.5±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-014  (Modified Grain method)
    Subcooled liquid VP: 1.76E-012 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):  7.307
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -9.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0582
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5685
   Biowin6 (MITI Non-Linear Model):   0.0498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2717
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 12.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.7119 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 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    :  98.39
      Log Koc:  1.993 

 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 = 1.695 (BCF = 49.52)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+008  hours   (1.072E+007 days)
    Half-Life from Model Lake : 2.807E+009  hours   (1.17E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0483          0.48         1000       
   Water     25              360          1000       
   Soil      74.4            720          1000       
   Sediment  0.515           3.24e+003    0          
     Persistence Time: 465 hr

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