ChemSpider 2D Image | 2-(2-Hydroxy-4a,6a,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl)-2-oxoethyl acetate | C26H38O6

2-(2-Hydroxy-4a,6a,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl)-2-oxoethyl acetate

  • Molecular FormulaC26H38O6
  • Average mass446.576 Da
  • Monoisotopic mass446.266846 Da
  • ChemSpider ID2708449

More details:






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

2-(2-Hydroxy-4a,6a,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl)-2-oxoethyl acetate [ACD/IUPAC Name]
2-(2-Hydroxy-4a,6a,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl)-2-oxoethyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-(2-hydroxy-4a,6a,8,8-tétraméthyl-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tétradécahydro-6bH-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-6b-yl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Ethanone, 2-(acetyloxy)-1-(1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-2-hydroxy-4a,6a,8,8-tetramethyl-6bH-naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl)- [ACD/Index Name]
10598-18-2 [RN]

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

NSC62349 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 550.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 178.6±23.6 °C
Index of Refraction: 1.559
Molar Refractivity: 118.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3914.89
ACD/KOC (pH 5.5): 12979.64
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3914.89
ACD/KOC (pH 7.4): 12979.64
Polar Surface Area: 82 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 367.8±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.2833
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  257.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.982E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -10.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5558
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5375
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1908
 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):  2.52E-008 Pa (1.89E-010 mm Hg)
  Log Koa (Koawin est  ): 15.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  119 
       Octanol/air (Koa) model:  1.03E+003 
   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 = 141.3990 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  90.42
      Log Koc:  1.956 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.134 (BCF = 1362)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+009  hours   (9.222E+007 days)
    Half-Life from Model Lake : 2.415E+010  hours   (1.006E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00341         1.22         1000       
   Water     3.45            4.32e+003    1000       
   Soil      80.5            8.64e+003    1000       
   Sediment  16              3.89e+004    0          
     Persistence Time: 7.67e+003 hr




                    

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