ChemSpider 2D Image | Lumisterol | C28H44O

Lumisterol

  • Molecular FormulaC28H44O
  • Average mass396.648 Da
  • Monoisotopic mass396.339203 Da
  • ChemSpider ID4941479
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:



Featured data source



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

(3b,9b,10a,22E)-Ergosta-5,7,22-trien-3-ol
(3β,9β,10α,22E)-Ergosta-5,7,22-trien-3-ol [ACD/IUPAC Name]
(3β,9β,10α,22E)-Ergosta-5,7,22-trien-3-ol [German] [ACD/IUPAC Name]
(3β,9β,10α,22E)-Ergosta-5,7,22-trién-3-ol [French] [ACD/IUPAC Name]
170D11Q82N
207-487-0 [EINECS]
474-69-1 [RN]
9b,10a-Ergosta-5,7,22-trien-3b-ol
Ergosta-5,7,22-trien-3-ol, (3β,9β,10α,22E)- [ACD/Index Name]
Lumisterol [Wiki]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 501.5±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±6.0 kJ/mol
    Flash Point: 216.3±19.3 °C
    Index of Refraction: 1.543
    Molar Refractivity: 124.2±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 9.30
    ACD/LogD (pH 5.5): 7.99
    ACD/BCF (pH 5.5): 701096.06
    ACD/KOC (pH 5.5): 532080.63
    ACD/LogD (pH 7.4): 7.99
    ACD/BCF (pH 7.4): 701096.06
    ACD/KOC (pH 7.4): 532080.63
    Polar Surface Area: 20 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 38.9±5.0 dyne/cm
    Molar Volume: 394.1±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) =  8.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  444.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  169.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
        MP  (exp database):  118 deg C
        Subcooled liquid VP: 8.69E-009 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):  0.0002843
           log Kow used: 8.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0053763 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.65E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.909E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.86  (KowWin est)
      Log Kaw used:  -2.171  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.031
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3496
       Biowin2 (Non-Linear Model)     :   0.0070
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0583  (months      )
       Biowin4 (Primary Survey Model) :   3.0980  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1085
       Biowin6 (MITI Non-Linear Model):   0.0023
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6510
     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):  1.16E-006 Pa (8.69E-009 mm Hg)
      Log Koa (Koawin est  ): 11.031
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.59 
           Octanol/air (Koa) model:  0.0264 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.678 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 350.7085 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 358.3085 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =   21.959 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =   21.493 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =   235.446243 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =   242.446243 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     7.009 Min (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     6.807 Min (at 7E11 mol/cm3) [Trans-isomer]
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.342E+006
          Log Koc:  6.370 
    
     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 = 2.267 (BCF = 185.1)
           log Kow used: 8.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000165 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      9.099  hours
        Half-Life from Model Lake :      266.3  hours   (11.09 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       0.00103         0.101        1000       
       Water     1.4             1.44e+003    1000       
       Soil      29.7            2.88e+003    1000       
       Sediment  68.9            1.3e+004     0          
         Persistence Time: 4.68e+003 hr
    
    
    
    
                        

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