ChemSpider 2D Image | [(4aR,4bS,6R,6aS,7R,10aS,10bR,12aS)-8-Acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-1,3,4,4b,5,6,6a,7,10,10a,10b,11,12,12a-tetradecahydro-4a(2H)-chrysenyl]methyl acetate | C28H42O5

[(4aR,4bS,6R,6aS,7R,10aS,10bR,12aS)-8-Acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-1,3,4,4b,5,6,6a,7,10,10a,10b,11,12,12a-tetradecahydro-4a(2H)-chrysenyl]methyl acetate

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID10235614
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

[(4aR,4bS,6R,6aS,7R,10aS,10bR,12aS)-8-Acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-1,3,4,4b,5,6,6a,7,10,10a,10b,11,12,12a-tetradecahydro-4a(2H)-chrysenyl]methyl acetate [ACD/IUPAC Name]
[(4aR,4bS,6R,6aS,7R,10aS,10bR,12aS)-8-Acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-1,3,4,4b,5,6,6a,7,10,10a,10b,11,12,12a-tetradecahydro-4a(2H)-chrysenyl]methyl-acetat [German] [ACD/IUPAC Name]
1-Chrysenecarboxaldehyde, 2-acetyl-10a-[(acetyloxy)methyl]-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-12-hydroxy-4b,7,7,12a-tetramethyl-, (1R,4aS,4bR,6aS,10aR,10bS,12R,12aS)- [ACD/Index Name]
Acétate de [(4aR,4bS,6R,6aS,7R,10aS,10bR,12aS)-8-acétyl-7-formyl-6-hydroxy-1,1,6a,10b-tétraméthyl-1,3,4,4b,5,6,6a,7,10,10a,10b,11,12,12a-tétradécahydro-4a(2H)-chrysényl]méthyle [French] [ACD/IUPAC Name]
deacetyl-acetoxy-methyl-epi-scalaradial

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

Density: 1.1±0.1 g/cm3
Boiling Point: 554.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.1±6.0 kJ/mol
Flash Point: 174.6±23.6 °C
Index of Refraction: 1.541
Molar Refractivity: 128.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7317.21
ACD/KOC (pH 5.5): 20309.05
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7317.21
ACD/KOC (pH 7.4): 20309.05
Polar Surface Area: 81 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 408.7±3.0 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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-013  (Modified Grain method)
    Subcooled liquid VP: 4.99E-011 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):  0.6573
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5683 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.645E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -11.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4178
   Biowin2 (Non-Linear Model)     :   0.8217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6372  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9105
   Biowin6 (MITI Non-Linear Model):   0.3755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6334
 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):  6.65E-009 Pa (4.99E-011 mm Hg)
  Log Koa (Koawin est  ): 16.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  451 
       Octanol/air (Koa) model:  4.09E+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 = 134.2809 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.963125 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.378 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    :  3199
      Log Koc:  3.505 

 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 = 2.736 (BCF = 544.5)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.964E+010  hours   (1.235E+009 days)
    Half-Life from Model Lake : 3.234E+011  hours   (1.347E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00142         0.801        1000       
   Water     4.01            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  5.54            3.89e+004    0          
     Persistence Time: 7.48e+003 hr




                    

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