ChemSpider 2D Image | Acetoxycycloheximide | C17H25NO6

Acetoxycycloheximide

  • Molecular FormulaC17H25NO6
  • Average mass339.384 Da
  • Monoisotopic mass339.168182 Da
  • ChemSpider ID66113

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3S,5S)-3-[(1R)-2-(2,6-Dioxo-4-piperidinyl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl acetate [ACD/IUPAC Name]
(1R,3S,5S)-3-[(1R)-2-(2,6-Dioxo-4-piperidinyl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl-acetat [German] [ACD/IUPAC Name]
2,6-Piperidinedione, 4-[(2R)-2-[(1S,3S,5R)-5-(acetyloxy)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]- [ACD/Index Name]
2885-39-4 [RN]
4-[(2R)-2-[(1S,3S,5R)-5-(Acetyloxy)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-2,6-piperidinedione
Acétate de (1R,3S,5S)-3-[(1R)-2-(2,6-dioxo-4-pipéridinyl)-1-hydroxyéthyl]-1,5-diméthyl-4-oxocyclohexyle [French] [ACD/IUPAC Name]
Acetoxycycloheximide
(1R,3S,5S)-3-[(1R)-2-(2,6-dioxopiperidin-4-yl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl acetate
[(1R,3S,5S)-3-[(1R)-2-(2,6-dioxo-4-piperidyl)-1-hydroxy-ethyl]-1,5-dimethyl-4-oxo-cyclohexyl] acetate
[(1R,3S,5S)-3-[(1R)-2-(2,6-dioxopiperidin-4-yl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl] acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UX3Y1I395S [DBID]
E 73 [DBID]
NSC 32743 [DBID]
UNII:UX3Y1I395S [DBID]
UNII-UX3Y1I395S [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 274.0±25.9 °C
Index of Refraction: 1.528
Molar Refractivity: 84.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 55.10
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 55.09
Polar Surface Area: 110 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 272.9±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-016  (Modified Grain method)
    Subcooled liquid VP: 1.68E-013 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):  1.644e+004
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4074e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.285E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -15.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7418
   Biowin2 (Non-Linear Model)     :   0.7704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5089
   Biowin6 (MITI Non-Linear Model):   0.1620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3257
 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):  2.24E-011 Pa (1.68E-013 mm Hg)
  Log Koa (Koawin est  ): 15.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+005 
       Octanol/air (Koa) model:  272 
   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 =  62.6055 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+014  hours   (5.363E+012 days)
    Half-Life from Model Lake : 1.404E+015  hours   (5.851E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00109         4.1          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 974 hr

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