ChemSpider 2D Image | (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-Ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxy-2-propanyl]-3,17-dimethoxy-5,7,11,13-tetramethyloxacyclooctadeca-3,5,13,15-tetraen-2-one | C28H46O7

(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-Ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxy-2-propanyl]-3,17-dimethoxy-5,7,11,13-tetramethyloxacyclooctadeca-3,5,13,15-tetraen-2-one

  • Molecular FormulaC28H46O7
  • Average mass494.661 Da
  • Monoisotopic mass494.324341 Da
  • ChemSpider ID8543944
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-Ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxy-2-propanyl]-3,17-dimethoxy-5,7,11,13-tetramethyloxacyclooctadeca-3,5,13,15-tetraen-2-on [German] [ACD/IUPAC Name]
(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-Ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxy-2-propanyl]-3,17-dimethoxy-5,7,11,13-tetramethyloxacyclooctadeca-3,5,13,15-tetraen-2-one [ACD/IUPAC Name]
(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-Éthyl-8,10-dihydroxy-18-[(2S)-1-hydroxy-2-propanyl]-3,17-diméthoxy-5,7,11,13-tétraméthyloxacyclooctadéca-3,5,13,15-tétraén-2-one [French] [ACD/IUPAC Name]
(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyloxacyclooctadeca-3,5,13,15-tetraen-2-one
Oxacyclooctadeca-3,5,13,15-tetraen-2-one, 9-ethyl-8,10-dihydroxy-18-[(1S)-2-hydroxy-1-methylethyl]-3,17-dimethoxy-5,7,11,13-tetramethyl-, (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)- [ACD/Index Name]
Concanamycin analog

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

Density: 1.1±0.1 g/cm3
Boiling Point: 665.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±6.0 kJ/mol
Flash Point: 210.7±25.0 °C
Index of Refraction: 1.523
Molar Refractivity: 138.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 557.96
ACD/KOC (pH 5.5): 3218.26
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 557.96
ACD/KOC (pH 7.4): 3218.26
Polar Surface Area: 105 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 452.7±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-019  (Modified Grain method)
    Subcooled liquid VP: 4.74E-016 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):  2.308
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  565.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.245E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -9.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4677
   Biowin2 (Non-Linear Model)     :   0.0310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2598
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0702
 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):  6.32E-014 Pa (4.74E-016 mm Hg)
  Log Koa (Koawin est  ): 12.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+007 
       Octanol/air (Koa) model:  0.942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 369.3022 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.853 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   271.112488 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      6.087 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  329.9
      Log Koc:  2.518 

 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 = 1.577 (BCF = 37.79)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.241E+008  hours   (9.339E+006 days)
    Half-Life from Model Lake : 2.445E+009  hours   (1.019E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00417         0.0885       1000       
   Water     19.7            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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