ChemSpider 2D Image | TEI 9647 | C27H38O4

TEI 9647

  • Molecular FormulaC27H38O4
  • Average mass426.588 Da
  • Monoisotopic mass426.277008 Da
  • ChemSpider ID7826631

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 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-secocholesta-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-secocholesta-5,7,10,25(27)-tetraen-26-one [ACD/IUPAC Name]
(1S,3R,5Z,7E,23S)-1,3-Dihydroxy-23,26-époxy-9,10-sécocholesta-5,7,10,25(27)-tétraén-26-one [French] [ACD/IUPAC Name]
173388-20-0 [RN]
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]dihydro-3-methylene-, (5S)- [ACD/Index Name]
TEI 9647
TEI-9647
(23S)-1α-hydroxy-25,27-didehydrovitamin D3 26,23-lactone
(5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
(5Z,7E)-(1S,3R,23S)-1,3-dihydroxy-9,10-seco-5,7,10(19),25(27)-cholestatetraeno-26,23-lactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMST03020599 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 618.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.1±6.0 kJ/mol
Flash Point: 204.5±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2556.04
ACD/KOC (pH 5.5): 9566.04
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2556.04
ACD/KOC (pH 7.4): 9566.04
Polar Surface Area: 67 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 374.0±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-015  (Modified Grain method)
    Subcooled liquid VP: 8.42E-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):  0.006954
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086571 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 :   2.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.253E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -7.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8522
   Biowin2 (Non-Linear Model)     :   0.8239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4334
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5638
 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):  1.12E-010 Pa (8.42E-013 mm Hg)
  Log Koa (Koawin est  ): 13.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+004 
       Octanol/air (Koa) model:  6.56 
   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 = 322.5420 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.876 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    :  1.214E+004
      Log Koc:  4.084 

 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 = 4.239 (BCF = 1.735e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.146E+005  hours   (2.144E+004 days)
    Half-Life from Model Lake : 5.614E+006  hours   (2.339E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.00182         0.106        1000       
   Water     2.84            900          1000       
   Soil      31.2            1.8e+003     1000       
   Sediment  65.9            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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