ChemSpider 2D Image | MFCD00010474 | C27H44O2

MFCD00010474

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID82599

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3aS,3bS,7S,9aR,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one
(3β)-3-Hydroxycholest-5-en-7-on [German] [ACD/IUPAC Name]
(3β)-3-Hydroxycholest-5-en-7-one [ACD/IUPAC Name]
(3β)-3-Hydroxycholest-5-én-7-one [French] [ACD/IUPAC Name]
3b-Hydroxycholest-5-en-7-one
3β-hydroxy-cholest-5-en-7-one
3β-Hydroxy-5-cholesten-7-one
566-28-9 [RN]
5-Cholesten-3β-ol-7-one
7-Keto cholesterol
More...

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

CHEBI:64294 [DBID]
O7676FE78M [DBID]
2169084 [DBID]
BRN 2169084 [DBID]
C2394_SIGMA [DBID]
LMST01010049 [DBID]
SC 4722 [DBID]
UNII:O7676FE78M [DBID]
UNII-O7676FE78M [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 516.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 218.5±16.9 °C
Index of Refraction: 1.531
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21270.67
ACD/KOC (pH 5.5): 43592.52
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21270.67
ACD/KOC (pH 7.4): 43592.52
Polar Surface Area: 37 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 388.3±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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.002702
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010323 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 :   3.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.375E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -5.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3545
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0270  (months      )
   Biowin4 (Primary Survey Model) :   3.0700  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1898
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4595
 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):  2.77E-007 Pa (2.08E-009 mm Hg)
  Log Koa (Koawin est  ): 13.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  8.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       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 = 130.9132 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.324E+005
      Log Koc:  5.122 

 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 = 3.876 (BCF = 7513)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.447E+004  hours   (1436 days)
    Half-Life from Model Lake : 3.762E+005  hours   (1.568E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0166          1.81         1000       
   Water     1.41            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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