ChemSpider 2D Image | 1,10-Undecadiene | C11H20

1,10-Undecadiene

  • Molecular FormulaC11H20
  • Average mass152.277 Da
  • Monoisotopic mass152.156494 Da
  • ChemSpider ID123063

More details:

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

1,10-Undecadien [German] [ACD/IUPAC Name]
1,10-Undecadiene [ACD/Index Name] [ACD/IUPAC Name]
1,10-Undécadiène [French] [ACD/IUPAC Name]
13688-67-0 [RN]
Undeca-1,10-diene
[13688-67-0] [RN]
MFCD00059203
Undecadiene, 1,10-

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1095 (estimated with error: 39) NIST Spectra mainlib_113574, replib_227587
      1067 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 13688670; Active phase: SE-30; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 13688670; Active phase: SE-30; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. II. Relations entre les structures et les grandeurs chromatographiques, Bull. Soc. Chim. Fr., 9, 1968, 3904-3907.) NIST Spectra nist ri
      1088 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 13688670; Active phase: SE-30; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. II. Relations entre les structures et les grandeurs chromatographiques, Bull. Soc. Chim. Fr., 9, 1968, 3904-3907.) NIST Spectra nist ri
      1250 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 13688670; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
      1251 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 175 C; CAS no: 13688670; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. II. Relations entre les structures et les grandeurs chromatographiques, Bull. Soc. Chim. Fr., 9, 1968, 3904-3907.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1078 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 300 C; CAS no: 13688670; Active phase: Petrocol DH; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sojak, L.; Kubinec, R.; Jurdakova, H.; Hajekova, E.; Bajus, M., GC-MS of polyethylene and polypropylene thermal cracking produxts, Petroleum & Coal, 48(1), 2006, 1-14.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 183.5±10.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.3±0.8 kJ/mol
Flash Point: 55.7±22.1 °C
Index of Refraction: 1.437
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2696.18
ACD/KOC (pH 5.5): 9938.61
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2696.18
ACD/KOC (pH 7.4): 9938.61
Polar Surface Area: 0 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 200.3±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4582
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-001  atm-m3/mole
   Group Method:   9.52E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.160E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  1.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.6998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8626  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6421
   Biowin6 (MITI Non-Linear Model):   0.7870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9147
     BioHC Half-Life (days)     :   8.2175

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  143 Pa (1.07 mm Hg)
  Log Koa (Koawin est  ): 4.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-008 
       Octanol/air (Koa) model:  2.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-007 
       Mackay model           :  1.68E-006 
       Octanol/air (Koa) model:  2.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9629 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1.22E-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 = 2.512 (BCF = 325.4)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.26  hours
    Half-Life from Model Lake :      117.2  hours   (4.884 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.77  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    55.80  percent
    Total to Air:               43.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.716           3.04         1000       
   Water     15.3            360          1000       
   Soil      38.1            720          1000       
   Sediment  45.8            3.24e+003    0          
     Persistence Time: 381 hr

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