ChemSpider 2D Image | 11-Hydroxy-12-oxoabieta-5,7,9(11),13-tetraen-19-yl 3,4-dihydroxybenzoate | C27H30O6

11-Hydroxy-12-oxoabieta-5,7,9(11),13-tetraen-19-yl 3,4-dihydroxybenzoate

  • Molecular FormulaC27H30O6
  • Average mass450.523 Da
  • Monoisotopic mass450.204254 Da
  • ChemSpider ID8541949
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

11-Hydroxy-12-oxoabieta-5,7,9(11),13-tetraen-19-yl 3,4-dihydroxybenzoate [ACD/IUPAC Name]
11-Hydroxy-12-oxoabieta-5,7,9(11),13-tetraen-19-yl-3,4-dihydroxybenzoat [German] [ACD/IUPAC Name]
3,4-Dihydroxybenzoate de 11-hydroxy-12-oxoabiéta-5,7,9(11),13-tétraén-19-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dihydroxy-, [(1S,4aS)-1,2,3,4,4a,6-hexahydro-5-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-1-phenanthrenyl]methyl ester [ACD/Index Name]
11-Hydroxy-19-(3,4-dihydroxybenzoyloxy)-abieta-5,7,9(11),13-tetraene-12-one
66700-66-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 717.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 243.1±26.4 °C
Index of Refraction: 1.640
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13310.05
ACD/KOC (pH 5.5): 31134.77
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10402.54
ACD/KOC (pH 7.4): 24333.54
Polar Surface Area: 104 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 341.0±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-016  (Modified Grain method)
    Subcooled liquid VP: 8.7E-014 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):  0.3564
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007563 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.609E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -17.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7366
   Biowin2 (Non-Linear Model)     :   0.4320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1698  (months      )
   Biowin4 (Primary Survey Model) :   3.3064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3609
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0833
 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):  1.16E-011 Pa (8.7E-014 mm Hg)
  Log Koa (Koawin est  ): 22.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+005 
       Octanol/air (Koa) model:  3.59E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.9986 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.540000 E-17 cm3/molecule-sec
      Half-Life =     0.152 Days (at 7E11 mol/cm3)
      Half-Life =      3.648 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.945E+004
      Log Koc:  4.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.728E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.891  years  
  Kb Half-Life at pH 7:      58.910  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.085 (BCF = 1216)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.941E+015  hours   (3.725E+014 days)
    Half-Life from Model Lake : 9.753E+016  hours   (4.064E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       1.03e-005       1.03         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr




                    

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