ChemSpider 2D Image | [(2R,6R,7S,8S,10R,12R,13R)-12-Acetoxy-8-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.0~1,10~.0~2,7~]hexadec-6-yl]methyl acetate | C24H38O5

[(2R,6R,7S,8S,10R,12R,13R)-12-Acetoxy-8-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-6-yl]methyl acetate

  • Molecular FormulaC24H38O5
  • Average mass406.556 Da
  • Monoisotopic mass406.271912 Da
  • ChemSpider ID169576

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

[(2R,6R,7S,8S,10R,12R,13R)-12-Acetoxy-8-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-6-yl]methyl acetate [ACD/IUPAC Name]
[(2R,6R,7S,8S,10R,12R,13R)-12-Acetoxy-8-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-6-yl]methyl-acetat [German] [ACD/IUPAC Name]
9,11a-Methano-11aH-cyclohepta[a]naphthalene-5,8-diol, 4-[(acetyloxy)methyl]tetradecahydro-4,9,11b-trimethyl-, 8-acetate, (4R,4aS,5S,6aR,8R,9R,11bR)- [ACD/Index Name]
Acétate de [(2R,6R,7S,8S,10R,12R,13R)-12-acétoxy-8-hydroxy-2,6,13-triméthyltétracyclo[11.2.1.01,10.02,7]hexadéc-6-yl]méthyle [French] [ACD/IUPAC Name]
129082-58-2 [RN]
Diacetyl scopadol
Diacetylscopadol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.9±6.0 kJ/mol
Flash Point: 153.3±15.3 °C
Index of Refraction: 1.534
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3334.59
ACD/KOC (pH 5.5): 11571.48
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3334.59
ACD/KOC (pH 7.4): 11571.48
Polar Surface Area: 73 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 354.5±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):  430.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  0.3123
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   4.88E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.542E-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:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3254
   Biowin2 (Non-Linear Model)     :   0.4060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8926  (months      )
   Biowin4 (Primary Survey Model) :   3.2348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8807
   Biowin6 (MITI Non-Linear Model):   0.5454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1985
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  7.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5314 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4383
      Log Koc:  3.642 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.010E-002  L/mol-sec
  Kb Half-Life at pH 8:     114.430  days   
  Kb Half-Life at pH 7:       3.133  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.322 (BCF = 2099)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.419E+009  hours   (1.008E+008 days)
    Half-Life from Model Lake : 2.639E+010  hours   (1.1E+009 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       7.74e-005       7.43         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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