ChemSpider 2D Image | ethyl (3R)-3-phenyl-3-{[(3R,5aS,6R,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}propanoate | C26H36O7

ethyl (3R)-3-phenyl-3-{[(3R,5aS,6R,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}propanoate

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID8654781

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3R)-3-Phényl-3-{[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(3R,5aS,6R,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]-, ethyl ester, (βR)- [ACD/Index Name]
Ethyl (3R)-3-phenyl-3-{[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}propanoate [ACD/IUPAC Name]
ethyl (3R)-3-phenyl-3-{[(3R,5aS,6R,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}propanoate
Ethyl-(3R)-3-phenyl-3-{[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}propanoat [German] [ACD/IUPAC Name]
ethyl (3R)-3-phenyl-3-{[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}propanoate
ethyl 3-phenyl-3-[1,5,9-trimethyl-(1R,4S,5R,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yloxy]propanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 232.5±30.2 °C
Index of Refraction: 1.554
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5867.47
ACD/KOC (pH 5.5): 17339.99
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5867.47
ACD/KOC (pH 7.4): 17339.99
Polar Surface Area: 72 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 379.5±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-010  (Modified Grain method)
    Subcooled liquid VP: 3.63E-008 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):  0.04477
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.279E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -10.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5794
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8933  (months      )
   Biowin4 (Primary Survey Model) :   3.0810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1107
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1678
 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):  4.84E-006 Pa (3.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.62 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8273 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9006
      Log Koc:  3.955 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.317 (BCF = 2075)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.969E+009  hours   (8.206E+007 days)
    Half-Life from Model Lake : 2.148E+010  hours   (8.952E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       7.97e-005       4.22         1000       
   Water     5.25            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  25.6            1.3e+004     0          
     Persistence Time: 3.8e+003 hr

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