ChemSpider 2D Image | (4S,7R,8S,9S,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-oxazol-4-yl)-1-propen-2-yl]oxacyclohexadec-13-ene-2,6-dione | C27H41NO6

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

  • Molecular FormulaC27H41NO6
  • Average mass475.617 Da
  • Monoisotopic mass475.293396 Da
  • ChemSpider ID7980740

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S,7R,8S,9S,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-oxazol-4-yl)-1-propen-2-yl]oxacyclohexadec-13-en-2,6-dion [German] [ACD/IUPAC Name]
(4S,7R,8S,9S,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-oxazol-4-yl)-1-propen-2-yl]oxacyclohexadec-13-ene-2,6-dione [ACD/IUPAC Name]
(4S,7R,8S,9S,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentaméthyl-16-[(1E)-1-(2-méthyl-1,3-oxazol-4-yl)-1-propén-2-yl]oxacyclohexadéc-13-ène-2,6-dione [French] [ACD/IUPAC Name]
Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-4-oxazolyl)ethenyl]-, (4S,7R,8S,9S,13Z,16S)- [ACD/Index Name]
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxacyclohexadec-13-ene-2,6-dione
epothilone H2
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471687/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 646.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 345.0±31.5 °C
Index of Refraction: 1.504
Molar Refractivity: 132.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 685.96
ACD/KOC (pH 5.5): 3730.95
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 685.99
ACD/KOC (pH 7.4): 3731.10
Polar Surface Area: 110 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 446.6±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-017  (Modified Grain method)
    Subcooled liquid VP: 5.34E-015 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):  0.303
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -13.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8903
   Biowin2 (Non-Linear Model)     :   0.7253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3739
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9472
 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):  7.12E-013 Pa (5.34E-015 mm Hg)
  Log Koa (Koawin est  ): 17.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+006 
       Octanol/air (Koa) model:  1.21E+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 = 265.8999 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.962 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   131.725006 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.528 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 = 2.482 (BCF = 303.5)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.9E+012  hours   (7.917E+010 days)
    Half-Life from Model Lake : 2.073E+013  hours   (8.637E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00731         0.172        1000       
   Water     16.7            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  5.33            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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