ChemSpider 2D Image | 5-UNDECEN-3-YNE | C11H18

5-UNDECEN-3-YNE

  • Molecular FormulaC11H18
  • Average mass150.261 Da
  • Monoisotopic mass150.140854 Da
  • ChemSpider ID4518897
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-5-Undecen-3-in [German] [ACD/IUPAC Name]
(5E)-5-Undecen-3-yne [ACD/IUPAC Name]
(5E)-5-Undécén-3-yne [French] [ACD/IUPAC Name]
5-UNDECEN-3-YNE
5-Undecen-3-yne, (5E)- [ACD/Index Name]
5-Undecen-3-yne, (E)-
(5E)-UNDEC-5-EN-3-YNE
(E)-5-Undecen-3-yne
74744-31-3 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1140 (estimated with error: 39) NIST Spectra mainlib_62985
      1327 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 74744313; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 35(1), 1987, 14-18.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 209.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.7±0.8 kJ/mol
Flash Point: 71.1±12.9 °C
Index of Refraction: 1.458
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2147.12
ACD/KOC (pH 5.5): 8443.83
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2147.12
ACD/KOC (pH 7.4): 8443.83
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 187.0±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.382  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.704
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3588 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.433E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  0.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7844
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5254
   Biowin6 (MITI Non-Linear Model):   0.6061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3421
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6147
     BioHC Half-Life (days)     :   4.1184

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  47.1 Pa (0.353 mm Hg)
  Log Koa (Koawin est  ): 4.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-008 
       Octanol/air (Koa) model:  4.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-006 
       Mackay model           :  5.1E-006 
       Octanol/air (Koa) model:  3.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.6623 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 112.5423 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.250 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.140 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3179
      Log Koc:  3.502 

 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 = 3.006 (BCF = 1014)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0835 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.259  hours
    Half-Life from Model Lake :      116.5  hours   (4.855 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.99  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    44.95  percent
    Total to Air:               52.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.598           2.38         1000       
   Water     18.3            360          1000       
   Soil      67.2            720          1000       
   Sediment  13.9            3.24e+003    0          
     Persistence Time: 331 hr




                    

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