ChemSpider 2D Image | (4S,7R,8R,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadeca-9,13-diene-2,6-dione | C27H39NO5S

(4S,7R,8R,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadeca-9,13-diene-2,6-dione

  • Molecular FormulaC27H39NO5S
  • Average mass489.667 Da
  • Monoisotopic mass489.254883 Da
  • ChemSpider ID8089094

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,7R,8R,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadeca-9,13-dien-2,6-dion [German] [ACD/IUPAC Name]
(4S,7R,8R,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadeca-9,13-diene-2,6-dione [ACD/IUPAC Name]
(4S,7R,8R,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentaméthyl-16-[(1E)-1-(2-méthyl-1,3-thiazol-4-yl)-1-propén-2-yl]oxacyclohexadéca-9,13-diène-2,6-dione [French] [ACD/IUPAC Name]
Oxacyclohexadeca-9,13-diene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (4S,7R,8R,13Z,16S)- [ACD/Index Name]
(4S,7R,8R,9E,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]oxacyclohexadeca-9,13-diene-2,6-dione
epothilone D5
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL460241/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 674.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 362.0±31.5 °C
Index of Refraction: 1.533
Molar Refractivity: 138.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 915.27
ACD/KOC (pH 5.5): 4584.94
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 916.30
ACD/KOC (pH 7.4): 4590.13
Polar Surface Area: 125 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 444.6±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-019  (Modified Grain method)
    Subcooled liquid VP: 5.53E-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):  0.2715
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8836
   Biowin2 (Non-Linear Model)     :   0.6838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3061
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9401
 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):  7.37E-014 Pa (5.53E-016 mm Hg)
  Log Koa (Koawin est  ): 17.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E+007 
       Octanol/air (Koa) model:  1.9E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.5780 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.226 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   174.725006 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.445 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    :  2761
      Log Koc:  3.441 

 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 = 2.444 (BCF = 278.1)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.409E+012  hours   (1.421E+011 days)
    Half-Life from Model Lake : 3.719E+013  hours   (1.55E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00565         0.131        1000       
   Water     16.9            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  4.8             8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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