ChemSpider 2D Image | (3R,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diol | C17H24O2

(3R,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diol

  • Molecular FormulaC17H24O2
  • Average mass260.371 Da
  • Monoisotopic mass260.177643 Da
  • ChemSpider ID4444588
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


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

(3R,8S,9Z)-1,9-Heptadecadien-4,6-diin-3,8-diol [German] [ACD/IUPAC Name]
(3R,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diol [ACD/IUPAC Name]
(3R,8S,9Z)-1,9-Heptadécadiène-4,6-diyne-3,8-diol [French] [ACD/IUPAC Name]
(3R,8S,9Z)-Heptadeca-1,9-diene-4,6-diyne-3,8-diol
[R-[R*,S*-(Z)]]-19-Heptadecadiene-4,6-diyne-3,8-diol
1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3R,8S,9Z)- [ACD/Index Name]
55297-87-5 [RN]
(3R,8S,)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
(Z)-(3R,8S)-Heptadeca-1,9-diene-4,6-diyne-3,8-diol
CHEMBL69018
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS185997 [DBID]
AIDS-185997 [DBID]
C08449 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2190 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 26 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; Start time: 5 min; CAS no: 55297875; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Nitz S.; Spraul M.H.; Drawert F., C-17 polyacetylenic alcohols as the major constituents in roots of Petroselinum crispum Mill. ssp. tuberosum, J. Agric. Food Chem., 38, 1990, 1445-1447.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 408.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±6.0 kJ/mol
Flash Point: 184.7±23.3 °C
Index of Refraction: 1.524
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9497.97
ACD/KOC (pH 5.5): 24478.10
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9497.30
ACD/KOC (pH 7.4): 24476.38
Polar Surface Area: 40 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 260.2±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-007 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):  1.745
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.353 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 :   1.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.435E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -5.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0495
   Biowin2 (Non-Linear Model)     :   0.9674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2420  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4863
   Biowin6 (MITI Non-Linear Model):   0.3909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1609
 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):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 9.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.00209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.8771 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 182.4771 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.703 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): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.4
      Log Koc:  2.478 

 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 = 2.974 (BCF = 941)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5592  hours   (233 days)
    Half-Life from Model Lake : 6.114E+004  hours   (2547 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0712          0.835        1000       
   Water     20.1            360          1000       
   Soil      65.9            720          1000       
   Sediment  13.9            3.24e+003    0          
     Persistence Time: 540 hr




                    

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