Found 26 results

Search term: MF = 'C_{24}H_{40}O_{8}'
ChemSpider 2D Image | (2R)-1-[(1S,2S,5S,8R,9R,12S,14R)-12-Ethyl-8-hydroxy-2,9-dimethyl-3,10-dioxo-4,11,17-trioxabicyclo[12.2.1]heptadec-5-yl]-2-butanyl acetate | C24H40O8

(2R)-1-[(1S,2S,5S,8R,9R,12S,14R)-12-Ethyl-8-hydroxy-2,9-dimethyl-3,10-dioxo-4,11,17-trioxabicyclo[12.2.1]heptadec-5-yl]-2-butanyl acetate

  • Molecular FormulaC24H40O8
  • Average mass456.570 Da
  • Monoisotopic mass456.272308 Da
  • ChemSpider ID8822831

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R)-1-[(1S,2S,5S,8R,9R,12S,14R)-12-Ethyl-8-hydroxy-2,9-dimethyl-3,10-dioxo-4,11,17-trioxabicyclo[12.2.1]heptadec-5-yl]-2-butanyl acetate [ACD/IUPAC Name]
(2R)-1-[(1S,2S,5S,8R,9R,12S,14R)-12-Ethyl-8-hydroxy-2,9-dimethyl-3,10-dioxo-4,11,17-trioxabicyclo[12.2.1]heptadec-5-yl]-2-butanyl-acetat [German] [ACD/IUPAC Name]
4,11,17-Trioxabicyclo[12.2.1]heptadecane-3,10-dione, 5-[(2R)-2-(acetyloxy)butyl]-12-ethyl-8-hydroxy-2,9-dimethyl-, (1S,2S,5S,8R,9R,12S,14R)- [ACD/Index Name]
Acétate de (2R)-1-[(1S,2S,5S,8R,9R,12S,14R)-12-éthyl-8-hydroxy-2,9-diméthyl-3,10-dioxo-4,11,17-trioxabicyclo[12.2.1]heptadéc-5-yl]-2-butanyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 624.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.9±6.0 kJ/mol
Flash Point: 204.4±25.0 °C
Index of Refraction: 1.458
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.38
ACD/KOC (pH 5.5): 860.62
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.38
ACD/KOC (pH 7.4): 860.62
Polar Surface Area: 108 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 430.7±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-015  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  1.942
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-016  atm-m3/mole
   Group Method:   4.45E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.053E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8641
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8330
   Biowin6 (MITI Non-Linear Model):   0.2979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4175
 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):  3.73E-011 Pa (2.8E-013 mm Hg)
  Log Koa (Koawin est  ): 17.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+004 
       Octanol/air (Koa) model:  5.27E+004 
   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 =  59.3667 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.162 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    :  1865
      Log Koc:  3.271 

 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 = 2.324 (BCF = 210.6)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.291E+012  hours   (5.379E+010 days)
    Half-Life from Model Lake : 1.408E+013  hours   (5.868E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0668          4.32         1000       
   Water     17.1            360          1000       
   Soil      81              720          1000       
   Sediment  1.87            3.24e+003    0          
     Persistence Time: 716 hr

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