ChemSpider 2D Image | (4aS,4bR,6S,6aS,7S,8S,9S,10aS,10bR,12aS)-8-Acetyl-7-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyloctadecahydro-6-chrysenyl acetate | C28H44O5

(4aS,4bR,6S,6aS,7S,8S,9S,10aS,10bR,12aS)-8-Acetyl-7-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyloctadecahydro-6-chrysenyl acetate

  • Molecular FormulaC28H44O5
  • Average mass460.646 Da
  • Monoisotopic mass460.318878 Da
  • ChemSpider ID553082

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(4aS,4bR,6S,6aS,7S,8S,9S,10aS,10bR,12aS)-8-Acetyl-7-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyloctadecahydro-6-chrysenyl acetate [ACD/IUPAC Name]
(4aS,4bR,6S,6aS,7S,8S,9S,10aS,10bR,12aS)-8-Acetyl-7-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyloctadecahydro-6-chrysenyl-acetat [German] [ACD/IUPAC Name]
1-Chrysenecarboxaldehyde, 2-acetyl-12-(acetyloxy)octadecahydro-3-hydroxy-4b,7,7,10a,12a-pentamethyl-, (1S,2S,3S,4aS,4bR,6aS,10aS,10bR,12S,12aS)- [ACD/Index Name]
Acétate de (4aS,4bR,6S,6aS,7S,8S,9S,10aS,10bR,12aS)-8-acétyl-7-formyl-9-hydroxy-1,1,4a,6a,10b-pentaméthyloctadécahydro-6-chrysényle [French] [ACD/IUPAC Name]
(4aR,6R,6aR,7R,8R,9R,10bS)-8-acetyl-7-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyloctadecahydrochrysen-6-yl rel-acetate (non-preferred name)
(4aS,4bR,6S,6aS,7S,8S,9S,10aS,10bR,12aS)-8-acetyl-7-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyloctadecahydrochrysen-6-yl acetate
1-Chrysenecarboxaldehyde, 2-acetyl-12-(acetyloxy)octadecahydro-3-hydroxy-4b,7,7,10a,12a-pentamethyl-, (1S,2S,3S,4bR,10aS,12S,12aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517640/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 168.0±23.6 °C
Index of Refraction: 1.530
Molar Refractivity: 127.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12485.27
ACD/KOC (pH 5.5): 29770.78
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12485.27
ACD/KOC (pH 7.4): 29770.78
Polar Surface Area: 81 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 411.8±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-013  (Modified Grain method)
    Subcooled liquid VP: 8.34E-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):  1.1
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-014  atm-m3/mole
   Group Method:   2.81E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.011E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -11.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4169
   Biowin2 (Non-Linear Model)     :   0.8175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6327  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1022  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8742
   Biowin6 (MITI Non-Linear Model):   0.2202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5865
 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):  1.11E-008 Pa (8.34E-011 mm Hg)
  Log Koa (Koawin est  ): 15.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  270 
       Octanol/air (Koa) model:  1.22E+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 =  93.8290 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 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    :  2789
      Log Koc:  3.445 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.523 (BCF = 333.3)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.472E+012  hours   (1.863E+011 days)
    Half-Life from Model Lake : 4.878E+013  hours   (2.033E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       7.07e-006       2.74         1000       
   Water     3.87            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.72            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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