ChemSpider 2D Image | (1S,2S,4S,5R,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0~1,6~]dodecane-5,7-diyl diacetate | C21H30O11

(1S,2S,4S,5R,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl diacetate

  • Molecular FormulaC21H30O11
  • Average mass458.456 Da
  • Monoisotopic mass458.178802 Da
  • ChemSpider ID9103845

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,4S,5R,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5,7-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,2S,4S,5R,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl diacetate [ACD/IUPAC Name]
4H-3,9a-Methano-1-benzoxepin-4-one, 5,6-bis(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-7,9,10-trihydroxy-2,2,9-trimethyl-, (3R,5S,5aS,6R,7S,9S,9aS,10R)- [ACD/Index Name]
Diacétate de (1S,2S,4S,5R,6S,7S,9R,12R)-6-(acétoxyméthyl)-2,4,12-trihydroxy-2,10,10-triméthyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodécane-5,7-diyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 590.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 199.3±23.6 °C
Index of Refraction: 1.559
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.16
ACD/KOC (pH 5.5): 195.63
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.16
ACD/KOC (pH 7.4): 195.63
Polar Surface Area: 166 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 325.7±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-015  (Modified Grain method)
    Subcooled liquid VP: 1.52E-012 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):  3725
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.618E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -19.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2930
   Biowin2 (Non-Linear Model)     :   0.5492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0470  (months      )
   Biowin4 (Primary Survey Model) :   3.4863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2252
   Biowin6 (MITI Non-Linear Model):   0.7493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7431
 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):  2.03E-010 Pa (1.52E-012 mm Hg)
  Log Koa (Koawin est  ): 19.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+004 
       Octanol/air (Koa) model:  2.69E+006 
   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 =  89.3772 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.436 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 :  7.291E-002  L/mol-sec
  Kb Half-Life at pH 8:     110.027  days   
  Kb Half-Life at pH 7:       3.012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+018  hours   (7.914E+016 days)
    Half-Life from Model Lake : 2.072E+019  hours   (8.634E+017 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       6.76e-009       2.87         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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