ChemSpider 2D Image | (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-Dihydroxy-4,6a,6b,11,11,14b-hexamethyl-6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-dodecahydro-3,8(5H,7H)-picenedione | C28H38O4


  • Molecular FormulaC28H38O4
  • Average mass438.599 Da
  • Monoisotopic mass438.277008 Da
  • ChemSpider ID8678582
  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-Dihydroxy-4,6a,6b,11,11,14b-hexamethyl-6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-dodecahydro-3,8(5H,7H)-picendion [German] [ACD/IUPAC Name]
(6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-Dihydroxy-4,6a,6b,11,11,14b-hexamethyl-6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-dodecahydro-3,8(5H,7H)-picenedione [ACD/IUPAC Name]
(6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-Dihydroxy-4,6a,6b,11,11,14b-hexaméthyl-6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-dodécahydro-3,8(5H,7H)-picènedione [French] [ACD/IUPAC Name]
3,8(5H,7H)-Picenedione, 6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-dodecahydro-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-, (6aR,6bS,7R,8aS,12aR,14aS,14bS)- [ACD/Index Name]
remangilone A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 334.8±28.0 °C
Index of Refraction: 1.592
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8825.63
ACD/KOC (pH 5.5): 23215.72
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 7955.75
ACD/KOC (pH 7.4): 20927.54
Polar Surface Area: 75 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 364.9±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-015  (Modified Grain method)
    Subcooled liquid VP: 4.03E-013 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):  0.1271
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.719E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -3.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1341
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6564  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4185
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2058
 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):  5.37E-011 Pa (4.03E-013 mm Hg)
  Log Koa (Koawin est  ): 8.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E+004 
       Octanol/air (Koa) model:  7.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.4659 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.962500 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.838 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    :  884.3
      Log Koc:  2.947 

 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 = 3.493 (BCF = 3115)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.22  hours   (2.301 days)
    Half-Life from Model Lake :        778  hours   (32.42 days)

 Removal In Wastewater Treatment:
    Total removal:              87.64  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.81  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00584         0.78         1000       
   Water     2.73            4.32e+003    1000       
   Soil      63.2            8.64e+003    1000       
   Sediment  34.1            3.89e+004    0          
     Persistence Time: 6.77e+003 hr


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