ChemSpider 2D Image | 17-Octadecynoic acid | C18H32O2

17-Octadecynoic acid

  • Molecular FormulaC18H32O2
  • Average mass280.445 Da
  • Monoisotopic mass280.240234 Da
  • ChemSpider ID1405

More details:






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

17-Octadecinsäure [German] [ACD/IUPAC Name]
17-Octadecynoic acid [ACD/IUPAC Name]
Acide 17-octadécynoïque [French] [ACD/IUPAC Name]
Octadec-17-ynoic acid
17-OCTADECYNOICACID
17-ODA
17-ODYA
17-ODYA (17-Octadecynoic acid)
34450-18-5 [RN]
35667-12-0 [RN]

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

Bio1_000282 [DBID]
Bio1_000771 [DBID]
Bio1_001260 [DBID]
Bio2_000087 [DBID]
Bio2_000567 [DBID]
CBiol_001996 [DBID]
KBio2_000087 [DBID]
KBio2_002655 [DBID]
KBio2_005223 [DBID]
KBio3_000173 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2165 (estimated with error: 51) NIST Spectra mainlib_333542
    • Retention Index (Linear):

      2199.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 34450185; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 400.8±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 194.7±15.9 °C
Index of Refraction: 1.470
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 4001.49
ACD/KOC (pH 5.5): 7830.51
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 64.19
ACD/KOC (pH 7.4): 125.62
Polar Surface Area: 37 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 304.0±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.02962
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01806 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-006  atm-m3/mole
   Group Method:   1.90E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -3.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6867
   Biowin2 (Non-Linear Model)     :   0.4181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9440  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8287  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8002
   Biowin6 (MITI Non-Linear Model):   0.8815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4127
 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):  0.0024 Pa (1.8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.0141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0432 
       Mackay model           :  0.0909 
       Octanol/air (Koa) model:  0.529 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9001 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.600 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.167E+004
      Log Koc:  4.067 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      517.8  hours   (21.57 days)
    Half-Life from Model Lake :       5789  hours   (241.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.306           9.19         1000       
   Water     4.03            360          1000       
   Soil      29              720          1000       
   Sediment  66.6            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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