ChemSpider 2D Image | [(2S,5R,6R,7R,10S,12R,13S)-5,13-Dihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0~1,10~.0~2,7~]hexadec-13-yl]methyl acetate | C22H36O5

[(2S,5R,6R,7R,10S,12R,13S)-5,13-Dihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-yl]methyl acetate

  • Molecular FormulaC22H36O5
  • Average mass380.518 Da
  • Monoisotopic mass380.256287 Da
  • ChemSpider ID168228
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

[(2S,5R,6R,7R,10S,12R,13S)-5,13-Dihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-yl]methyl acetate [ACD/IUPAC Name]
[(2S,5R,6R,7R,10S,12R,13S)-5,13-Dihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-yl]methyl-acetat [German] [ACD/IUPAC Name]
8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, 9-acetate, (3R,4R,4aR,6aS,8R,9S,11bS)- [ACD/Index Name]
Acétate de [(2S,5R,6R,7R,10S,12R,13S)-5,13-dihydroxy-6-(hydroxyméthyl)-2,6-diméthyltétracyclo[10.3.1.01,10.02,7]hexadéc-13-yl]méthyle [French] [ACD/IUPAC Name]
51103-57-2 [RN]
8,11a-Methano-11aH-cyclohepta(a)naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, α9-acetate, (3α,4α,4aα,6aβ,8β,9β,11aβ,11bβ)-
Aphidicolin-17-acetate
Aphidicolin-17-monoacetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.3±6.0 kJ/mol
Flash Point: 171.8±23.6 °C
Index of Refraction: 1.564
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.67
ACD/KOC (pH 5.5): 1036.93
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.67
ACD/KOC (pH 7.4): 1036.93
Polar Surface Area: 87 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 313.9±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-010 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):  8.088
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-011  atm-m3/mole
   Group Method:   1.12E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -8.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3223
   Biowin2 (Non-Linear Model)     :   0.0487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9699  (months      )
   Biowin4 (Primary Survey Model) :   3.1728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8242
   Biowin6 (MITI Non-Linear Model):   0.4706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0525
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 11.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0669 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.727 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    :  958.7
      Log Koc:  2.982 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.716  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.733 (BCF = 54.06)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+007  hours   (6.75E+005 days)
    Half-Life from Model Lake : 1.767E+008  hours   (7.364E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.11            5.46         1000       
   Water     13.9            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.51            1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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