ChemSpider 2D Image | horminone | C20H28O4

horminone

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID10219253

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(7α)-7,12-Dihydroxyabieta-8,12-dien-11,14-dion [German] [ACD/IUPAC Name]
(7α)-7,12-Dihydroxyabieta-8,12-diene-11,14-dione [ACD/IUPAC Name]
(7α)-7,12-Dihydroxyabiéta-8,12-diène-11,14-dione [French] [ACD/IUPAC Name]
1,4-Phenanthrenedione, 4b,5,6,7,8,8a,9,10-octahydro-3,10-dihydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS,10R)- [ACD/Index Name]
21887-01-4 [RN]
horminone
(4bS,8aS,10R)-3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1,4-dione
(7α)-7,12-dihydroxyabieta-8,12-diene-11,14-dione (en)
4b,5,6,7,8,8a,9,10-Octahydro-3,10-dihydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-1,4-phenanthrenedione
MFCD06636676
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OR166S9YJA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.3±6.0 kJ/mol
Flash Point: 251.7±25.2 °C
Index of Refraction: 1.565
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 85.20
ACD/KOC (pH 5.5): 410.81
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 7.20
Polar Surface Area: 75 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 278.5±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-012  (Modified Grain method)
    Subcooled liquid VP: 2.72E-010 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):  19.4
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.072E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -7.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5525
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4713
   Biowin6 (MITI Non-Linear Model):   0.1285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3155
 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):  3.63E-008 Pa (2.72E-010 mm Hg)
  Log Koa (Koawin est  ): 11.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.7 
       Octanol/air (Koa) model:  0.0288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8054 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.998 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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.113 (BCF = 129.7)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+006  hours   (4.772E+004 days)
    Half-Life from Model Lake :  1.25E+007  hours   (5.206E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0569          1.42         1000       
   Water     17.2            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.78            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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