ChemSpider 2D Image | 5a-(Formyloxy)-9a,11a-dimethyl-1,4-dioxohexadecahydroindeno[4,5-c]chromen-7-yl acetate | C21H28O7

5a-(Formyloxy)-9a,11a-dimethyl-1,4-dioxohexadecahydroindeno[4,5-c]chromen-7-yl acetate

  • Molecular FormulaC21H28O7
  • Average mass392.443 Da
  • Monoisotopic mass392.183502 Da
  • ChemSpider ID498817

More details:

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

5a-(Formyloxy)-9a,11a-dimethyl-1,4-dioxohexadecahydroindeno[4,5-c]chromen-7-yl acetate [ACD/IUPAC Name]
5a-(Formyloxy)-9a,11a-dimethyl-1,4-dioxohexadecahydroindeno[4,5-c]chromen-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 5a-(formyloxy)-9a,11a-diméthyl-1,4-dioxohexadécahydroindéno[4,5-c]chromén-7-yle [French] [ACD/IUPAC Name]
Benz[b]indeno[5,4-d]pyran-1,4-dione, 7-(acetyloxy)-5a-(formyloxy)tetradecahydro-9a,11a-dimethyl- [ACD/Index Name]
3β-acetoxy-5-formyloxy-7-oxo-6-oxa-5ξ-androstan-17-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 527.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 229.4±30.2 °C
Index of Refraction: 1.542
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.78
ACD/KOC (pH 5.5): 151.13
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.78
ACD/KOC (pH 7.4): 151.13
Polar Surface Area: 96 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 308.2±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-007 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):  74.97
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.824E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -10.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5383
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0937  (months      )
   Biowin4 (Primary Survey Model) :   3.4859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0855
   Biowin6 (MITI Non-Linear Model):   0.8533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9640
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8331 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5736
      Log Koc:  3.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.795 (BCF = 6.234)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.405E+008  hours   (3.502E+007 days)
    Half-Life from Model Lake : 9.169E+009  hours   (3.82E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       8.33         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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