ChemSpider 2D Image | stellattasterenol | C27H46O5

stellattasterenol

  • Molecular FormulaC27H46O5
  • Average mass450.651 Da
  • Monoisotopic mass450.334534 Da
  • ChemSpider ID8941302

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3aR,4R,6aR,8R,8aR,10R,11S,12aS)-12a-(Hydroxymethyl)-3a-methyl-4-[(2R)-6-methyl-2-heptanyl]-3,3a,4,5,6,6a,7,8,8a,9,10,11,12,12a-tetradecahydro-2H-cyclopenta[d]naphtho[1,2-b]oxepin-8,10,11-triol [German] [ACD/IUPAC Name]
(3aR,4R,6aR,8R,8aR,10R,11S,12aS)-12a-(Hydroxymethyl)-3a-methyl-4-[(2R)-6-methyl-2-heptanyl]-3,3a,4,5,6,6a,7,8,8a,9,10,11,12,12a-tetradecahydro-2H-cyclopenta[d]naphtho[1,2-b]oxepine-8,10,11-triol [ACD/IUPAC Name]
(3aR,4R,6aR,8R,8aR,10R,11S,12aS)-12a-(Hydroxyméthyl)-3a-méthyl-4-[(2R)-6-méthyl-2-heptanyl]-3,3a,4,5,6,6a,7,8,8a,9,10,11,12,12a-tétradécahydro-2H-cyclopenta[d]naphto[1,2-b]oxépine-8,10,11-triol [French] [ACD/IUPAC Name]
2H-Cyclopenta[d]naphth[1,2-b]oxepin-8,10,11-triol, 4-[(1R)-1,5-dimethylhexyl]-3,3a,4,5,6,6a,7,8,8a,9,10,11,12,12a-tetradecahydro-12a-(hydroxymethyl)-3a-methyl-, (3aR,4R,6aR,8R,8aR,10R,11S,12aS)- [ACD/Index Name]
stellattasterenol
Stellettasterenol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.7±6.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2210.16
ACD/KOC (pH 5.5): 8620.55
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2210.16
ACD/KOC (pH 7.4): 8620.54
Polar Surface Area: 90 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 389.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-016  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  1.585
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1943.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -7.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4527
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4634
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7080
 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):  1.51E-011 Pa (1.13E-013 mm Hg)
  Log Koa (Koawin est  ): 11.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+005 
       Octanol/air (Koa) model:  0.0317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2394 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   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    :  1.553E+004
      Log Koc:  4.191 

 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 = 1.977 (BCF = 94.85)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.173E+006  hours   (9.054E+004 days)
    Half-Life from Model Lake :  2.37E+007  hours   (9.877E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0134          0.302        1000       
   Water     18.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.25            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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