ChemSpider 2D Image | (1S,3R,5Z,7E,23S,25R)-9,10-Secocholesta-5,7,10-triene-1,3,23,25,26-pentol | C27H44O5

(1S,3R,5Z,7E,23S,25R)-9,10-Secocholesta-5,7,10-triene-1,3,23,25,26-pentol

  • Molecular FormulaC27H44O5
  • Average mass448.635 Da
  • Monoisotopic mass448.318878 Da
  • ChemSpider ID4446852

  • 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,25R)-9,10-Secocholesta-5,7,10-trien-1,3,23,25,26-pentol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,23S,25R)-9,10-Secocholesta-5,7,10-triene-1,3,23,25,26-pentol [ACD/IUPAC Name]
(1S,3R,5Z,7E,23S,25R)-9,10-Sécocholesta-5,7,10-triène-1,3,23,25,26-pentol [French] [ACD/IUPAC Name]
1,2,4-Heptanetriol, 6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-2-methyl-, (2R,4S,6R)- [ACD/Index Name]
(23S,25R)-1α,23,25,26-tetrahydroxyvitamin D_3 / (23S,25R)-1α,23,25,26-tetrahydroxycholecalciferol
(2R,4S,6R)-6-[(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]-2-methylheptane-1,2,4-triol
(5Z,7E)-(1S,3R,23S,25R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,23,25,26-pentol
1,23,25,26-Tetrahydroxyvitamin D3
100634-18-2 [RN]

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

LMST03020306 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 278.0±26.1 °C
Index of Refraction: 1.572
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.29
ACD/KOC (pH 5.5): 1123.69
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.29
ACD/KOC (pH 7.4): 1123.69
Polar Surface Area: 101 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 387.0±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-017  (Modified Grain method)
    Subcooled liquid VP: 2.48E-014 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):  0.1788
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.688E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -7.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8010
   Biowin2 (Non-Linear Model)     :   0.0881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4180
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7702
 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):  3.31E-012 Pa (2.48E-014 mm Hg)
  Log Koa (Koawin est  ): 12.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+005 
       Octanol/air (Koa) model:  0.582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 328.8084 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.421 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 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    :  3.479E+005
      Log Koc:  5.541 

 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 = 2.843 (BCF = 696.4)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.017E+006  hours   (1.257E+005 days)
    Half-Life from Model Lake : 3.292E+007  hours   (1.372E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00418         0.106        1000       
   Water     14.7            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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