ChemSpider 2D Image | 1,9-Heptadecadiene-4,6-diyn-3-ol | C17H24O

1,9-Heptadecadiene-4,6-diyn-3-ol

  • Molecular FormulaC17H24O
  • Average mass244.372 Da
  • Monoisotopic mass244.182709 Da
  • ChemSpider ID3205

More details:

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

1,9-Heptadecadien-4,6-diin-3-ol [German] [ACD/IUPAC Name]
1,9-Heptadecadiene-4,6-diyn-3-ol [ACD/IUPAC Name]
1,9-Heptadécadiène-4,6-diyn-3-ol [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 370.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 163.4±20.9 °C
Index of Refraction: 1.507
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 40100.20
ACD/KOC (pH 5.5): 68630.23
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 40097.91
ACD/KOC (pH 7.4): 68626.30
Polar Surface Area: 20 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 262.4±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-007  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  0.7481
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60751 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 :   4.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -3.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8984
   Biowin2 (Non-Linear Model)     :   0.9241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1174  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8937  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4728
   Biowin6 (MITI Non-Linear Model):   0.3878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2200
 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):  0.000616 Pa (4.62E-006 mm Hg)
  Log Koa (Koawin est  ): 9.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00487 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.0763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.8811 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 176.4811 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.205999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.206001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.936 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6131
      Log Koc:  3.788 

 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 = 3.845 (BCF = 7001)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      199.7  hours   (8.321 days)
    Half-Life from Model Lake :       2310  hours   (96.24 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.045           0.851        1000       
   Water     8.38            360          1000       
   Soil      38.8            720          1000       
   Sediment  52.8            3.24e+003    0          
     Persistence Time: 899 hr

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