ChemSpider 2D Image | (6beta,7alpha)-6,12-Dihydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetate | C22H30O6

(6β,7α)-6,12-Dihydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetate

  • Molecular FormulaC22H30O6
  • Average mass390.470 Da
  • Monoisotopic mass390.204254 Da
  • ChemSpider ID10219255

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6β,7α)-6,12-Dihydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetate [ACD/IUPAC Name]
(6β,7α)-6,12-Dihydroxy-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-3,9-dihydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS,9S,10S)- [ACD/Index Name]
Acétate de (6β,7α)-6,12-dihydroxy-11,14-dioxoabiéta-8,12-dién-7-yle [French] [ACD/IUPAC Name]
(6β,7α)-6,12-dihydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetate (en)
57932-74-8 [RN]
7[α]-Acetoxy-6[β],12-dihydroxy-abieta-8,12-diene-11,14-dione
7α-Acetoxy-6β-hydroxyroyleanone
MFCD30176705

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 169.1±23.6 °C
Index of Refraction: 1.561
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 84.26
ACD/KOC (pH 5.5): 411.05
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 7.17
Polar Surface Area: 101 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 314.4±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-014  (Modified Grain method)
    Subcooled liquid VP: 9.39E-012 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):  24.56
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1978 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 :   2.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.3604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6355
   Biowin6 (MITI Non-Linear Model):   0.1840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0638
 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):  1.25E-009 Pa (9.39E-012 mm Hg)
  Log Koa (Koawin est  ): 13.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+003 
       Octanol/air (Koa) model:  3.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6161 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.814 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    :  10
      Log Koc:  1.000 

 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 = 1.703 (BCF = 50.42)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.211E+008  hours   (2.171E+007 days)
    Half-Life from Model Lake : 5.685E+009  hours   (2.369E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0567          1.4          1000       
   Water     18.4            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.548           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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