ChemSpider 2D Image | (3S,5Z,7E,17alpha)-3,25-Dihydroxy-9,10-secoergosta-5,7,10-trien-1-one | C28H44O3

(3S,5Z,7E,17α)-3,25-Dihydroxy-9,10-secoergosta-5,7,10-trien-1-one

  • Molecular FormulaC28H44O3
  • Average mass428.647 Da
  • Monoisotopic mass428.329041 Da
  • ChemSpider ID4943603
  • 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

(3S,5Z,7E,17α)-3,25-Dihydroxy-9,10-secoergosta-5,7,10-trien-1-on [German] [ACD/IUPAC Name]
(3S,5Z,7E,17α)-3,25-Dihydroxy-9,10-secoergosta-5,7,10-trien-1-one [ACD/IUPAC Name]
(3S,5Z,7E,17α)-3,25-Dihydroxy-9,10-sécoergosta-5,7,10-trién-1-one [French] [ACD/IUPAC Name]
Cyclohexanone, 5-hydroxy-2-methylene-3-[(2E)-2-[(1S,3aS,7aR)-octahydro-1-[(1R,4S)-5-hydroxy-1,4,5-trimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (3Z,5S)- [ACD/Index Name]
(3Z,5S)-3-{2-[(1S,3AS,4E,7AR)-1-[(2R,5S)-6-HYDROXY-5,6-DIMETHYLHEPTAN-2-YL]-7A-METHYL-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-5-HYDROXY-2-METHYLIDENECYCLOHEXAN-1-ONE
108387-51-5 [RN]
1-Ceto-24-methyl-calcifediol
1-Keto-24-methyl-25-hydroxycholecalciferol
1-Keto-24-methylcalcifediol
9,10-Secoergosta-5,7,10(19)-trien-1-one, 3,25-dihydroxy-, (3β,5Z,7E)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 573.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 314.6±26.6 °C
Index of Refraction: 1.538
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14415.63
ACD/KOC (pH 5.5): 32997.48
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14415.63
ACD/KOC (pH 7.4): 32997.48
Polar Surface Area: 58 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 407.6±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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-013  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  0.0004437
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012552 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 :   2.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.898E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  -7.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3412
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9651  (months      )
   Biowin4 (Primary Survey Model) :   3.0296  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0507
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7849
 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):  3.47E-009 Pa (2.6E-011 mm Hg)
  Log Koa (Koawin est  ): 14.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  865 
       Octanol/air (Koa) model:  167 
   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 = 321.5197 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.952 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.621246 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.413 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    :  1.023E+004
      Log Koc:  4.010 

 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 = 3.715 (BCF = 5192)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.34E+005  hours   (2.225E+004 days)
    Half-Life from Model Lake : 5.826E+006  hours   (2.427E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0011          0.107        1000       
   Water     1.42            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

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