ChemSpider 2D Image | (+)-10-Deoxymethynolide | C17H28O4

(+)-10-Deoxymethynolide

  • Molecular FormulaC17H28O4
  • Average mass296.402 Da
  • Monoisotopic mass296.198761 Da
  • ChemSpider ID4445261
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:



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(+)-10-Deoxymethynolide
(3R,4S,5S,7R,9E,11R,12R)-12-Ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-en-2,8-dion [German] [ACD/IUPAC Name]
(3R,4S,5S,7R,9E,11R,12R)-12-Ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione [ACD/IUPAC Name]
(3R,4S,5S,7R,9E,11R,12R)-12-Éthyl-4-hydroxy-3,5,7,11-tétraméthyloxacyclododéc-9-ène-2,8-dione [French] [ACD/IUPAC Name]
10-Deoxymethynolide
Oxacyclododec-9-ene-2,8-dione, 12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-, (3R,4S,5S,7R,9E,11R,12R)- [ACD/Index Name]
(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
81644-19-1 [RN]
E4H

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

C11993 [DBID]
nchembio822-comp3 [DBID]
nchembio824-comp3 [DBID]
  • Miscellaneous
    • Chemical Class:

      A macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12 . The aglycone of the macrolide antibiotic 10-deoxymethymycin. ChEBI CHEBI:29461

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

Density: 1.0±0.1 g/cm3
Boiling Point: 460.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.2±6.0 kJ/mol
Flash Point: 161.3±22.2 °C
Index of Refraction: 1.450
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.80
ACD/KOC (pH 5.5): 799.93
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.80
ACD/KOC (pH 7.4): 799.93
Polar Surface Area: 64 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 304.7±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  554.9
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.043 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 :   2.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.960E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -8.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9462
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8218  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7563  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6112
   Biowin6 (MITI Non-Linear Model):   0.1539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3466
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 11.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  0.0356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.74 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5480 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.593 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.46
      Log Koc:  1.744 

 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 = 0.991 (BCF = 9.802)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.775E+007  hours   (1.573E+006 days)
    Half-Life from Model Lake : 4.118E+008  hours   (1.716E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0295          2.82         1000       
   Water     21.7            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.0972          3.24e+003    0          
     Persistence Time: 684 hr




                    

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