ChemSpider 2D Image | 8-(3-Heptyl-2-oxiranyl)-1-octene-4,6-diyn-3-yl acetate | C19H26O3

8-(3-Heptyl-2-oxiranyl)-1-octene-4,6-diyn-3-yl acetate

  • Molecular FormulaC19H26O3
  • Average mass302.408 Da
  • Monoisotopic mass302.188202 Da
  • ChemSpider ID114687

More details:

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

1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-, acetate [ACD/Index Name]
8-(3-Heptyl-2-oxiranyl)-1-octen-4,6-diin-3-yl-acetat [German] [ACD/IUPAC Name]
8-(3-Heptyl-2-oxiranyl)-1-octene-4,6-diyn-3-yl acetate [ACD/IUPAC Name]
Acétate de 8-(3-heptyl-2-oxiranyl)-1-octène-4,6-diyn-3-yle [French] [ACD/IUPAC Name]
121820-32-4 [RN]
3-Acetylpanaxydol
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate
Acetylpanaxydol

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 428.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 182.5±20.5 °C
Index of Refraction: 1.494
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 32855.95
ACD/KOC (pH 5.5): 59508.18
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 32855.95
ACD/KOC (pH 7.4): 59508.18
Polar Surface Area: 39 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 299.6±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-006  (Modified Grain method)
    Subcooled liquid VP: 4.1E-005 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):  0.1934
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.226E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -4.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5388
   Biowin2 (Non-Linear Model)     :   0.7700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8997  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4972
   Biowin6 (MITI Non-Linear Model):   0.2510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1482
 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):  0.00547 Pa (4.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000549 
       Octanol/air (Koa) model:  0.00582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0194 
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  0.318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8925 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 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): 0.0307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5281
      Log Koc:  3.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

  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 = 3.618 (BCF = 4145)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2426  hours   (101.1 days)
    Half-Life from Model Lake : 2.661E+004  hours   (1109 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.76  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       0.124           2.12         1000       
   Water     11.2            360          1000       
   Soil      45.2            720          1000       
   Sediment  43.5            3.24e+003    0          
     Persistence Time: 780 hr

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