ChemSpider 2D Image | Methyl 11,12-diacetoxyabieta-8(14),9(11),12-trien-20-oate | C25H34O6

Methyl 11,12-diacetoxyabieta-8(14),9(11),12-trien-20-oate

  • Molecular FormulaC25H34O6
  • Average mass430.534 Da
  • Monoisotopic mass430.235535 Da
  • ChemSpider ID10051847

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

11,12-Diacétoxyabiéta-8(14),9(11),12-trién-20-oate de méthyle [French] [ACD/IUPAC Name]
4a(2H)-Phenanthrenecarboxylic acid, 5,6-bis(acetyloxy)-1,3,4,9,10,10a-hexahydro-1,1-dimethyl-7-(1-methylethyl)-, methyl ester, (4aR,10aS)- [ACD/Index Name]
Methyl 11,12-diacetoxyabieta-8(14),9(11),12-trien-20-oate [ACD/IUPAC Name]
Methyl-11,12-diacetoxyabieta-8(14),9(11),12-trien-20-oat [German] [ACD/IUPAC Name]
(4bR,8aS)-2-isopropyl-4b-(methoxycarbonyl)-8,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3,4-diyl diacetate
103530-90-1 [RN]
methyl (4aR,10aS)-5,6-diacetyloxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
methyl 11,12-bis(acetyloxy)abieta-9(11),8(14),12-trien-20-oate

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

ZINC04104903 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 498.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 211.5±28.8 °C
    Index of Refraction: 1.519
    Molar Refractivity: 116.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 6941.12
    ACD/KOC (pH 5.5): 19556.29
    ACD/LogD (pH 7.4): 5.36
    ACD/BCF (pH 7.4): 6941.12
    ACD/KOC (pH 7.4): 19556.29
    Polar Surface Area: 79 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 384.4±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  0.003884
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -6.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8066
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0944  (months      )
   Biowin4 (Primary Survey Model) :   3.4695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6347
   Biowin6 (MITI Non-Linear Model):   0.3643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6130
 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):  5.79E-005 Pa (4.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0518 
       Octanol/air (Koa) model:  3.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7684 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.893E+005
      Log Koc:  5.690 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.773E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.525  days   
  Kb Half-Life at pH 7:      45.251  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.445 (BCF = 2.787e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+005  hours   (6136 days)
    Half-Life from Model Lake : 1.607E+006  hours   (6.694E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.0342          10.8         1000       
   Water     1.56            1.44e+003    1000       
   Soil      39.8            2.88e+003    1000       
   Sediment  58.6            1.3e+004     0          
     Persistence Time: 5.34e+003 hr

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