ChemSpider 2D Image | 6,11,14-Trihydroxy-12-methoxyabieta-5,8,11,13-tetraen-7-one | C21H28O5

6,11,14-Trihydroxy-12-methoxyabieta-5,8,11,13-tetraen-7-one

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID113725

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

6,11,14-Trihydroxy-12-methoxyabieta-5,8,11,13-tetraen-7-on [German] [ACD/IUPAC Name]
6,11,14-Trihydroxy-12-methoxyabieta-5,8,11,13-tetraen-7-one [ACD/IUPAC Name]
6,11,14-Trihydroxy-12-méthoxyabiéta-5,8,11,13-tétraén-7-one [French] [ACD/IUPAC Name]
9(1H)-Phenanthrenone, 2,3,4,4a-tetrahydro-5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aR)- [ACD/Index Name]
9(1H)-Phenanthrenone, 2,3,4,4a-tetrahydro-5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (R)-
(R)-2,3,4,4a-tetrahydro-5,8, 10-trihydroxy-6-methoxy-1,1, 4a-trimethyl-7-(1-methylethyl)-9(1H)-phenanthrenone
(R)-2,3,4,4a-tetrahydro-5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-(1-methylethyl)-9(1H)-phenanthrenone
2,3,4,4a-Tetrahydro-5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-(methylethyl)-9(1H)-phenanthrenone
65714-80-9 [RN]
Coleon U 12 methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC647732 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 572.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 200.5±23.6 °C
Index of Refraction: 1.603
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3895.67
ACD/KOC (pH 5.5): 12925.29
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3279.78
ACD/KOC (pH 7.4): 10881.82
Polar Surface Area: 87 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 285.3±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-013  (Modified Grain method)
    Subcooled liquid VP: 7.29E-011 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):  0.06833
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.310E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7918
   Biowin2 (Non-Linear Model)     :   0.4381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0957  (months      )
   Biowin4 (Primary Survey Model) :   3.2160  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4295
   Biowin6 (MITI Non-Linear Model):   0.1351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  9.72E-009 Pa (7.29E-011 mm Hg)
  Log Koa (Koawin est  ): 14.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  309 
       Octanol/air (Koa) model:  148 
   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 = 246.7652 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  3858
      Log Koc:  3.586 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.423 (BCF = 264.7)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.099E+007  hours   (2.125E+006 days)
    Half-Life from Model Lake : 5.562E+008  hours   (2.318E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0138          1.03         1000       
   Water     4.08            1.44e+003    1000       
   Soil      42.9            2.88e+003    1000       
   Sediment  53              1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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