ChemSpider 2D Image | (9R,10R)-9,10-Dihydroxy-4,6-heptadecadiyn-3-one | C17H26O3

(9R,10R)-9,10-Dihydroxy-4,6-heptadecadiyn-3-one

  • Molecular FormulaC17H26O3
  • Average mass278.387 Da
  • Monoisotopic mass278.188202 Da
  • ChemSpider ID114626

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(9R,10R)-9,10-Dihydroxy-4,6-heptadecadiin-3-on [German] [ACD/IUPAC Name]
(9R,10R)-9,10-Dihydroxy-4,6-heptadecadiyn-3-one [ACD/IUPAC Name]
(9R,10R)-9,10-Dihydroxy-4,6-heptadécadiyn-3-one [French] [ACD/IUPAC Name]
106828-96-0 [RN]
4,6-Heptadecadiyn-3-one, 9,10-dihydroxy-, (9R,10R)- [ACD/Index Name]
(9R,10R)-9,10-DIHYDROXYHEPTADECA-4,6-DIYN-3-ONE
4,6-Heptadecadiyn-3-one, 9,10-dihydroxy-, (R-(R*,R*))-
Panaxacol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 445.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±6.0 kJ/mol
Flash Point: 237.3±28.0 °C
Index of Refraction: 1.506
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2058.72
ACD/KOC (pH 5.5): 8193.52
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2058.72
ACD/KOC (pH 7.4): 8193.51
Polar Surface Area: 58 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 268.6±3.0 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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 5.69E-008 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):  38.9
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -8.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0477
   Biowin2 (Non-Linear Model)     :   0.9359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1798  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9518  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6187
   Biowin6 (MITI Non-Linear Model):   0.6470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1091
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.59E-006 Pa (5.69E-008 mm Hg)
  Log Koa (Koawin est  ): 11.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  0.0425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2762 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.07
      Log Koc:  1.448 

 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 = 1.666 (BCF = 46.33)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.885E+006  hours   (2.452E+005 days)
    Half-Life from Model Lake :  6.42E+007  hours   (2.675E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.0449          2.61         1000       
   Water     18.2            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.347           3.24e+003    0          
     Persistence Time: 694 hr

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