ChemSpider 2D Image | Flabellinol | C28H42O3

Flabellinol

  • Molecular FormulaC28H42O3
  • Average mass426.631 Da
  • Monoisotopic mass426.313385 Da
  • ChemSpider ID9479848

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-Methoxy-1,1,4a,6a,9,11b-hexamethyl-2,3,4,4a,4b,5,6,6a,11,11a,11b,12,13,13a-tetradecahydro-1H-indeno[2,1-a]phenanthren-2,7-diol [German] [ACD/IUPAC Name]
(2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-Methoxy-1,1,4a,6a,9,11b-hexamethyl-2,3,4,4a,4b,5,6,6a,11,11a,11b,12,13,13a-tetradecahydro-1H-indeno[2,1-a]phenanthrene-2,7-diol [ACD/IUPAC Name]
(2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-Méthoxy-1,1,4a,6a,9,11b-hexaméthyl-2,3,4,4a,4b,5,6,6a,11,11a,11b,12,13,13a-tétradécahydro-1H-indéno[2,1-a]phénanthrène-2,7-diol [French] [ACD/IUPAC Name]
1H-Indeno[2,1-a]phenanthrene-2,7-diol, 2,3,4,4a,4b,5,6,6a,11,11a,11b,12,13,13a-tetradecahydro-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-, (2S,4aS,4bS,6aS,11aS,11bS,13aR)- [ACD/Index Name]
Flabellinol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513200/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 242384.20
ACD/KOC (pH 5.5): 248772.58
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 242301.19
ACD/KOC (pH 7.4): 248687.38
Polar Surface Area: 50 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 392.8±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.01307
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   2.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.173E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3245
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4164  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7276  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2985
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7380
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 16.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  1.39E+004 
   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 = 231.0987 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.325E+006
      Log Koc:  6.122 

 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 = 3.853 (BCF = 7130)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.616E+008  hours   (1.923E+007 days)
    Half-Life from Model Lake : 5.035E+009  hours   (2.098E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00371         1.11         1000       
   Water     0.748           4.32e+003    1000       
   Soil      43              8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

Click to predict properties on the Chemicalize site


Advertisement