ChemSpider 2D Image | 23,26-Epoxy-9,10-secocholesta-5,7,10-triene-3,25,26-triol | C27H42O4

23,26-Epoxy-9,10-secocholesta-5,7,10-triene-3,25,26-triol

  • Molecular FormulaC27H42O4
  • Average mass430.620 Da
  • Monoisotopic mass430.308319 Da
  • ChemSpider ID21233499

More details:

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

2,3-Furandiol, tetrahydro-3-methyl-5-[2-[octahydro-4-[2-(5-hydroxy-2-methylenecyclohexylidene)ethylidene]-7a-methyl-1H-inden-1-yl]propyl]- [ACD/Index Name]
23,26-Epoxy-9,10-secocholesta-5,7,10-trien-3,25,26-triol [German] [ACD/IUPAC Name]
23,26-Epoxy-9,10-secocholesta-5,7,10-triene-3,25,26-triol [ACD/IUPAC Name]
23,26-Époxy-9,10-sécocholesta-5,7,10-triène-3,25,26-triol [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 580.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.7±6.0 kJ/mol
Flash Point: 304.7±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3920.68
ACD/KOC (pH 5.5): 12993.37
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3920.66
ACD/KOC (pH 7.4): 12993.30
Polar Surface Area: 70 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 379.7±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.77E-012 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):  0.006935
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.805E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1448
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1346  (months      )
   Biowin4 (Primary Survey Model) :   3.1687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1545
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3796
 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):  2.36E-010 Pa (1.77E-012 mm Hg)
  Log Koa (Koawin est  ): 14.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+004 
       Octanol/air (Koa) model:  98.2 
   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 = 409.2485 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.818 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 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    :  1.209E+004
      Log Koc:  4.082 

 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 = 4.218 (BCF = 1.65e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.1E+006  hours   (3.375E+005 days)
    Half-Life from Model Lake : 8.836E+007  hours   (3.682E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.00117         0.103        1000       
   Water     2.12            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement