ChemSpider 2D Image | Panaxytriol | C17H26O3

Panaxytriol

  • Molecular FormulaC17H26O3
  • Average mass278.387 Da
  • Monoisotopic mass278.188202 Da
  • ChemSpider ID9283802
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3R,9S,10S)-1-Heptadecen-4,6-diin-3,9,10-triol [German] [ACD/IUPAC Name]
(3R,9S,10S)-1-Heptadecene-4,6-diyne-3,9,10-triol [ACD/IUPAC Name]
(3R,9S,10S)-1-Heptadécène-4,6-diyne-3,9,10-triol [French] [ACD/IUPAC Name]
1-Heptadecene-4,6-diyne-3,9,10-triol, (3R,9S,10S)- [ACD/Index Name]
Panaxytriol [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.1±6.0 kJ/mol
Flash Point: 219.0±23.3 °C
Index of Refraction: 1.525
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1329.00
ACD/KOC (pH 5.5): 5989.86
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1328.93
ACD/KOC (pH 7.4): 5989.54
Polar Surface Area: 61 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 264.5±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  18.61
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  518.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.125E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -6.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1996
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3622  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5802
   Biowin6 (MITI Non-Linear Model):   0.5777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3009
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 9.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  0.00241 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.7853 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.206000 E-17 cm3/molecule-sec
      Half-Life =     0.950 Days (at 7E11 mol/cm3)
      Half-Life =     22.806 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  496.6
      Log Koc:  2.696 

 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 = 1.955 (BCF = 90.08)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+005  hours   (5798 days)
    Half-Life from Model Lake : 1.518E+006  hours   (6.326E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.261           1.77         1000       
   Water     26.5            208          1000       
   Soil      72.5            416          1000       
   Sediment  0.728           1.87e+003    0          
     Persistence Time: 294 hr




                    

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