ChemSpider 2D Image | (1S,2S,3R,5Z,7E)-2-(4-Hydroxybutyl)-9,10-secocholesta-5,7,10-triene-1,3,25-triol | C31H52O4

(1S,2S,3R,5Z,7E)-2-(4-Hydroxybutyl)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

  • Molecular FormulaC31H52O4
  • Average mass488.742 Da
  • Monoisotopic mass488.386566 Da
  • ChemSpider ID8045815

  • 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,2S,3R,5Z,7E)-2-(4-Hydroxybutyl)-9,10-secocholesta-5,7,10-trien-1,3,25-triol [German] [ACD/IUPAC Name]
(1S,2S,3R,5Z,7E)-2-(4-Hydroxybutyl)-9,10-secocholesta-5,7,10-triene-1,3,25-triol [ACD/IUPAC Name]
(1S,2S,3R,5Z,7E)-2-(4-Hydroxybutyl)-9,10-sécocholesta-5,7,10-triène-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 2-(4-hydroxybutyl)-4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,2S,3S,5Z)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3350828/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 637.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 259.7±26.1 °C
Index of Refraction: 1.549
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18507.04
ACD/KOC (pH 5.5): 39459.00
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18507.04
ACD/KOC (pH 7.4): 39459.00
Polar Surface Area: 81 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 454.2±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) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-017  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.0001172
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048565 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 :   3.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -5.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6232
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1748  (months      )
   Biowin4 (Primary Survey Model) :   3.2240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3790
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5532
 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):  1.48E-012 Pa (1.11E-014 mm Hg)
  Log Koa (Koawin est  ): 13.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+006 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.3605 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.190 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    :  2.212E+006
      Log Koc:  6.345 

 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 = 1.898 (BCF = 79.16)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.709E+004  hours   (1545 days)
    Half-Life from Model Lake : 4.048E+005  hours   (1.687E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00109         0.107        1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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