ChemSpider 2D Image | stoloniferone L | C28H44O4

stoloniferone L

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID20565220

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3β,5β,6β,11α,22E)-3,11-Dihydroxy-5,6-epoxyergost-22-en-1-on [German] [ACD/IUPAC Name]
(3β,5β,6β,11α,22E)-3,11-Dihydroxy-5,6-epoxyergost-22-en-1-one [ACD/IUPAC Name]
(3β,5β,6β,11α,22E)-3,11-Dihydroxy-5,6-époxyergost-22-én-1-one [French] [ACD/IUPAC Name]
Ergost-22-en-1-one, 5,6-epoxy-3,11-dihydroxy-, (3β,5β,6β,11α,22E)- [ACD/Index Name]
stoloniferone L
3β,11α-dihydroxy-5β,6β-epoxy-ergost-22E-en-1-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.8±6.0 kJ/mol
Flash Point: 181.2±23.6 °C
Index of Refraction: 1.558
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1636.03
ACD/KOC (pH 5.5): 6950.71
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1636.03
ACD/KOC (pH 7.4): 6950.71
Polar Surface Area: 70 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 391.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-013  (Modified Grain method)
    Subcooled liquid VP: 2.06E-011 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):  0.3016
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.356E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -9.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0390
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8690  (months      )
   Biowin4 (Primary Survey Model) :   2.9728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1019
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1162
 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):  2.75E-009 Pa (2.06E-011 mm Hg)
  Log Koa (Koawin est  ): 14.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  42.6 
   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 = 138.2634 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 145.8634 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.928 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.880 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1055
      Log Koc:  3.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.000E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.661 (BCF = 458)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.822E+008  hours   (1.593E+007 days)
    Half-Life from Model Lake :  4.17E+009  hours   (1.737E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0243          0.989        1000       
   Water     12              1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  8.57            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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