ChemSpider 2D Image | 7-Acetylhorminone | C22H30O5

7-Acetylhorminone

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID10356705

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(7α)-12-Hydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetate [ACD/IUPAC Name]
(7α)-12-Hydroxy-11,14-dioxoabieta-8,12-dien-7-yl-acetat [German] [ACD/IUPAC Name]
1,4-Phenanthrenedione, 10-(acetyloxy)-4b,5,6,7,8,8a,9,10-octahydro-3-hydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS,10R)- [ACD/Index Name]
7a-Acetoxyroyleanone
7-Acetylhorminone
Acétate de (7α)-12-hydroxy-11,14-dioxoabiéta-8,12-dién-7-yle [French] [ACD/IUPAC Name]
(4AS,9R,10aS)-6-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,8-dioxo-1,2,3,4,4a,5,8,9,10,10a-decahydrophenanthren-9-yl acetate
(7α)-12-hydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetate (en)
6812-88-0 [RN]
7-Acetoxyroyleanon
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.1±6.0 kJ/mol
Flash Point: 157.1±22.2 °C
Index of Refraction: 1.546
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 493.66
ACD/KOC (pH 5.5): 1492.71
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 8.52
ACD/KOC (pH 7.4): 25.75
Polar Surface Area: 81 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 316.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-012  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  1.028
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074903 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.267E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -8.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5480
   Biowin2 (Non-Linear Model)     :   0.1879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2026  (months      )
   Biowin4 (Primary Survey Model) :   3.3145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5292
   Biowin6 (MITI Non-Linear Model):   0.1590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3560
 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):  5.41E-008 Pa (4.06E-010 mm Hg)
  Log Koa (Koawin est  ): 12.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.4 
       Octanol/air (Koa) model:  1.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8060 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.224 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  55.87
      Log Koc:  1.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.069E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.386  days   
  Kb Half-Life at pH 7:       7.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.574 (BCF = 375.1)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.867E+007  hours   (7.777E+005 days)
    Half-Life from Model Lake : 2.036E+008  hours   (8.484E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0343          1.44         1000       
   Water     12.2            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  6.69            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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