ChemSpider 2D Image | 9,10-epoxy-1-heptadecen-4,6-diyn-3-ol | C17H24O2

9,10-epoxy-1-heptadecen-4,6-diyn-3-ol

  • Molecular FormulaC17H24O2
  • Average mass260.371 Da
  • Monoisotopic mass260.177643 Da
  • ChemSpider ID4446401

More details:

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

1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)- [ACD/Index Name]
8-(3-Heptyl-2-oxiranyl)-1-octen-4,6-diin-3-ol [German] [ACD/IUPAC Name]
8-(3-Heptyl-2-oxiranyl)-1-octene-4,6-diyn-3-ol [ACD/IUPAC Name]
8-(3-Heptyl-2-oxiranyl)-1-octène-4,6-diyn-3-ol [French] [ACD/IUPAC Name]
9,10-epoxy-1-heptadecen-4,6-diyn-3-ol
9,10-epoxy-heptadeca-1-en-4,6-diyn-3-ol
(-)-Panaxydol
(3r)-8-[(2r,3s)-3-heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-ol
114718-63-7 [RN]
75501-09-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA05000028 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 397.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.9±6.0 kJ/mol
Flash Point: 167.5±19.4 °C
Index of Refraction: 1.508
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11174.90
ACD/KOC (pH 5.5): 27499.29
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11174.30
ACD/KOC (pH 7.4): 27497.81
Polar Surface Area: 33 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 260.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-007  (Modified Grain method)
    Subcooled liquid VP: 2.42E-006 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):  7.872
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.486E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -6.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5434
   Biowin2 (Non-Linear Model)     :   0.2393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8609  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4392
   Biowin6 (MITI Non-Linear Model):   0.2073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1887
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  0.037 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6763 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 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): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  590.5
      Log Koc:  2.771 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.154E-003  L/mol-sec
  Ka Half-Life at pH 7:     101.968  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.843 (BCF = 697.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+005  hours   (6094 days)
    Half-Life from Model Lake : 1.596E+006  hours   (6.648E+004 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       0.0805          2.05         1000       
   Water     17.5            360          1000       
   Soil      74.1            720          1000       
   Sediment  8.35            3.24e+003    0          
     Persistence Time: 656 hr

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