ChemSpider 2D Image | (1S,3R,5Z,7E,23S)-1,3-Dihydroxy-23,26-epoxy-9,10-secostigmasta-5,7,10,25(27)-tetraen-26-one | C29H42O4

(1S,3R,5Z,7E,23S)-1,3-Dihydroxy-23,26-epoxy-9,10-secostigmasta-5,7,10,25(27)-tetraen-26-one

  • Molecular FormulaC29H42O4
  • Average mass454.641 Da
  • Monoisotopic mass454.308319 Da
  • ChemSpider ID10168004

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3R,5Z,7E,23S)-1,3-Dihydroxy-23,26-epoxy-9,10-secostigmasta-5,7,10,25(27)-tetraen-26-on [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,23S)-1,3-Dihydroxy-23,26-epoxy-9,10-secostigmasta-5,7,10,25(27)-tetraen-26-one [ACD/IUPAC Name]
(1S,3R,5Z,7E,23S)-1,3-Dihydroxy-23,26-époxy-9,10-sécostigmasta-5,7,10,25(27)-tétraén-26-one [French] [ACD/IUPAC Name]
2(3H)-Furanone, 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]propyl]-4-ethyldihydro-3-methylene-, (4S,5S)- [ACD/Index Name]
(23S,24S)-25-dehydro-24-ethyl-1R-hydroxyvitamin D3-26,23-lactone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 630.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.9±6.0 kJ/mol
Flash Point: 203.9±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11523.30
ACD/KOC (pH 5.5): 28110.29
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11523.30
ACD/KOC (pH 7.4): 28110.29
Polar Surface Area: 67 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 406.8±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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-016  (Modified Grain method)
    Subcooled liquid VP: 1.91E-013 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):  0.0007755
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.446E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -6.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.7585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3925
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4579
 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):  2.55E-011 Pa (1.91E-013 mm Hg)
  Log Koa (Koawin est  ): 14.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+005 
       Octanol/air (Koa) model:  30.3 
   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 = 325.0013 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.696 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   224.721237 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.343 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    :  3.96E+004
      Log Koc:  4.598 

 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 = 4.367 (BCF = 2.328e+004)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.016E+005  hours   (1.256E+004 days)
    Half-Life from Model Lake :  3.29E+006  hours   (1.371E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00166         0.106        1000       
   Water     2.02            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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