Found 1 result

Search term: C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@@H](C(C)(C)O)O)O)O)O)C)C (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (2beta,3beta,5beta,22R,24S)-2,3,14,20,22,24,25-Heptahydroxycholest-7-en-6-one | C27H44O8

(2β,3β,5β,22R,24S)-2,3,14,20,22,24,25-Heptahydroxycholest-7-en-6-one

  • Molecular FormulaC27H44O8
  • Average mass496.634 Da
  • Monoisotopic mass496.303619 Da
  • ChemSpider ID9191703

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2β,3β,5β,22R,24S)-2,3,14,20,22,24,25-Heptahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,22R,24S)-2,3,14,20,22,24,25-Heptahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,22R,24S)-2,3,14,20,22,24,25-Heptahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 745.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.0±6.0 kJ/mol
Flash Point: 418.5±29.4 °C
Index of Refraction: 1.610
Molar Refractivity: 129.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.00
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.00
Polar Surface Area: 159 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 373.1±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-019  (Modified Grain method)
    Subcooled liquid VP: 1.16E-016 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):  5745
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -14.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2332
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6584  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4719
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9958
 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):  1.55E-014 Pa (1.16E-016 mm Hg)
  Log Koa (Koawin est  ): 13.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+008 
       Octanol/air (Koa) model:  6.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.1982 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  6.127E+004
      Log Koc:  4.787 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+013  hours   (6.687E+011 days)
    Half-Life from Model Lake : 1.751E+014  hours   (7.295E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0599          1.27         1000       
   Water     59.4            4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 949 hr

Click to predict properties on the Chemicalize site


Advertisement