ChemSpider 2D Image | Friedelin | C30H50O

Friedelin

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID82597
  • defined stereocentres - 9 of 9 defined stereocentres


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(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-Octamethylicosahydro-3(2H)-picenon [German] [ACD/IUPAC Name]
(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-Octamethylicosahydro-3(2H)-picenone [ACD/IUPAC Name]
(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-Octaméthylicosahydro-3(2H)-picénone [French] [ACD/IUPAC Name]
(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-Octamethylicosahydropicen-3(2H)-one
3(2H)-Picenone, eicosahydro-4,4a,6b,8a,11,11,12b,14a-octamethyl-, (4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)- [ACD/Index Name]
3-friedelanone
D:A-Friedooleanan-3-one
Friedelin
(-)-friedelin
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

855022_ALDRICH [DBID]
C08626 [DBID]
NSC 55141 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found on ChemSpider, confirmed from The Merck Index Online, ChEBI, ChEMBL and ACD/Dictionary]
      Maytenus aquifolium (Celastraceae) Susan Richardson [Structure found on ChemSpider, confirmed from The Merck Index Online, ChEBI, ChEMBL and ACD/Dictionary]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 477.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 233.9±12.1 °C
Index of Refraction: 1.503
Molar Refractivity: 130.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 10.87
ACD/LogD (pH 5.5): 10.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6539450.50
ACD/LogD (pH 7.4): 10.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6539450.50
Polar Surface Area: 17 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 443.0±3.0 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) =  8.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-009  (Modified Grain method)
    MP  (exp database):  263 deg C
    Subcooled liquid VP: 1.57E-006 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):  6.823e-005
       log Kow used: 8.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017293 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-003  atm-m3/mole
   Group Method:   7.22E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.209E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.77  (KowWin est)
  Log Kaw used:  -1.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5524
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9609  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2892  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2361
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3601
 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):  0.000209 Pa (1.57E-006 mm Hg)
  Log Koa (Koawin est  ): 9.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.00204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.341 
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  0.14 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3807 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.645E+006
      Log Koc:  6.937 

 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 = 2.392 (BCF = 246.3)
       log Kow used: 8.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.86  hours
    Half-Life from Model Lake :        379  hours   (15.79 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0235          7.93         1000       
   Water     0.708           4.32e+003    1000       
   Soil      42.8            8.64e+003    1000       
   Sediment  56.5            3.89e+004    0          
     Persistence Time: 1.15e+004 hr




                    

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