ChemSpider 2D Image | (3beta,22E)-3-Hydroxycholesta-5,8,22-trien-7-one | C27H40O2

(3β,22E)-3-Hydroxycholesta-5,8,22-trien-7-one

  • Molecular FormulaC27H40O2
  • Average mass396.605 Da
  • Monoisotopic mass396.302826 Da
  • ChemSpider ID4943529
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3β,22E)-3-Hydroxycholesta-5,8,22-trien-7-on [German] [ACD/IUPAC Name]
(3β,22E)-3-Hydroxycholesta-5,8,22-trien-7-one [ACD/IUPAC Name]
(3β,22E)-3-Hydroxycholesta-5,8,22-trién-7-one [French] [ACD/IUPAC Name]
Cholesta-5,8,22-trien-7-one, 3-hydroxy-, (3β,22E)- [ACD/Index Name]
(2S,5S,11R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R,3E)-6-methylhept-3-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),7-dien-9-one
121714-74-7 [RN]
3-Hcto
3-hydroxycholesta-5,8,22-trien-7-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 528.0±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.3±6.0 kJ/mol
Flash Point: 222.9±22.4 °C
Index of Refraction: 1.553
Molar Refractivity: 119.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 56102.90
ACD/KOC (pH 5.5): 87278.16
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 56102.90
ACD/KOC (pH 7.4): 87278.16
Polar Surface Area: 37 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 373.4±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) =  7.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.004003
       log Kow used: 7.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.890E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3564
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0359  (months      )
   Biowin4 (Primary Survey Model) :   3.0759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0904
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7374
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 13.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  9.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.0196 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 162.6196 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.828 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.789 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   102.862495 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   109.862495 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.267 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.250 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.3E+004
      Log Koc:  4.968 

 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 = 4.110 (BCF = 1.287e+004)
       log Kow used: 7.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.949E+004  hours   (2479 days)
    Half-Life from Model Lake : 6.492E+005  hours   (2.705E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00235         0.23         1000       
   Water     1.45            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.65e+003 hr




                    

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