ChemSpider 2D Image | 11,12-Dihydroxyabieta-5,8(14),9(11),12-tetraen-7-one | C20H26O3

11,12-Dihydroxyabieta-5,8(14),9(11),12-tetraen-7-one

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID9897890

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

11,12-Dihydroxyabieta-5,8(14),9(11),12-tetraen-7-on [German] [ACD/IUPAC Name]
11,12-Dihydroxyabieta-5,8(14),9(11),12-tetraen-7-one [ACD/IUPAC Name]
11,12-Dihydroxyabiéta-5,8(14),9(11),12-tétraén-7-one [French] [ACD/IUPAC Name]
9(1H)-Phenanthrenone, 2,3,4,4a-tetrahydro-5,6-dihydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS)- [ACD/Index Name]
(4aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
120278-22-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL497254/
Salvinolone
ZINC00003046

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 498.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.6±25.2 °C
    Index of Refraction: 1.594
    Molar Refractivity: 90.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5398.59
    ACD/KOC (pH 5.5): 16327.05
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4656.85
    ACD/KOC (pH 7.4): 14083.81
    Polar Surface Area: 58 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 266.3±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-010  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.2807
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5231
   Biowin2 (Non-Linear Model)     :   0.0492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0955  (months      )
   Biowin4 (Primary Survey Model) :   3.0758  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2240
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0710
 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):  4.65E-006 Pa (3.49E-008 mm Hg)
  Log Koa (Koawin est  ): 17.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  2.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2351 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.968 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): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.019E+005
      Log Koc:  5.008 

 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 = 2.641 (BCF = 437.6)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.381E+009  hours   (1.825E+008 days)
    Half-Life from Model Lake : 4.779E+010  hours   (1.991E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       2e-005          3.84         1000       
   Water     2.37            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  47.5            1.3e+004     0          
     Persistence Time: 5.24e+003 hr

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