ChemSpider 2D Image | Methyl 11,12-dihydroxyabieta-8(14),9(11),12-trien-20-oate | C21H30O4

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

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID9511886
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

11,12-Dihydroxyabiéta-8(14),9(11),12-trién-20-oate de méthyle [French] [ACD/IUPAC Name]
4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, methyl ester, (4aR,10aS)- [ACD/Index Name]
Methyl 11,12-dihydroxyabieta-8(14),9(11),12-trien-20-oate [ACD/IUPAC Name]
Methyl-11,12-dihydroxyabieta-8(14),9(11),12-trien-20-oat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 464.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 156.2±22.2 °C
Index of Refraction: 1.551
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7170.96
ACD/KOC (pH 5.5): 20017.32
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7139.88
ACD/KOC (pH 7.4): 19930.56
Polar Surface Area: 67 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 306.0±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.23E-008 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):  0.2508
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -10.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7299
   Biowin2 (Non-Linear Model)     :   0.8447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1125  (months      )
   Biowin4 (Primary Survey Model) :   3.2123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3250
   Biowin6 (MITI Non-Linear Model):   0.1107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6361
 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):  4.31E-006 Pa (3.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  6.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.7809 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.283E+005
      Log Koc:  5.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.353 (BCF = 2254)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.766E+009  hours   (7.36E+007 days)
    Half-Life from Model Lake : 1.927E+010  hours   (8.029E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       5.93e-005       1.46         1000       
   Water     2.8             1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  44.3            1.3e+004     0          
     Persistence Time: 4.96e+003 hr




                    

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