ChemSpider 2D Image | 12-Methyl-5-dehydroacetylhorminone | C23H30O5

12-Methyl-5-dehydroacetylhorminone

  • Molecular FormulaC23H30O5
  • Average mass386.481 Da
  • Monoisotopic mass386.209320 Da
  • ChemSpider ID411022

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7α)-12-Methoxy-11,14-dioxoabieta-5,8,12-trien-7-yl acetate [ACD/IUPAC Name]
(7α)-12-Methoxy-11,14-dioxoabieta-5,8,12-trien-7-yl-acetat [German] [ACD/IUPAC Name]
1,4-Phenanthrenedione, 10-(acetyloxy)-4b,5,6,7,8,10-hexahydro-3-methoxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,10R)- [ACD/Index Name]
12-Methyl-5-dehydroacetylhorminone
Acétate de (7α)-12-méthoxy-11,14-dioxoabiéta-5,8,12-trién-7-yle [French] [ACD/IUPAC Name]
[(4aS,9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9-tetrahydrophenanthren-9-yl] acetate
7-acetyl-12-methoxy-11,14-dioxoabieta-5,8,12-triene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457940/

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

AIDS057094 [DBID]
AIDS-057094 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 213.4±28.8 °C
Index of Refraction: 1.540
Molar Refractivity: 104.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11080.82
ACD/KOC (pH 5.5): 27333.37
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11080.82
ACD/KOC (pH 7.4): 27333.37
Polar Surface Area: 70 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 333.9±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.07066
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -8.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0362
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0074  (months      )
   Biowin4 (Primary Survey Model) :   3.1580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3083
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8185
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  60.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8838 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.962500 E-17 cm3/molecule-sec
      Half-Life =     0.144 Days (at 7E11 mol/cm3)
      Half-Life =      3.454 Hrs
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  276.5
      Log Koc:  2.442 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.556 (BCF = 3598)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+007  hours   (1.432E+006 days)
    Half-Life from Model Lake : 3.748E+008  hours   (1.562E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000648        1.26         1000       
   Water     3.97            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  36              1.3e+004     0          
     Persistence Time: 4.29e+003 hr

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