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ChemSpider 2D Image | 1-Undecen-6-yne | C11H18

1-Undecen-6-yne

  • Molecular FormulaC11H18
  • Average mass150.261 Da
  • Monoisotopic mass150.140854 Da
  • ChemSpider ID9301566

More details:






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

1-Undecen-6-in [German] [ACD/IUPAC Name]
1-Undecen-6-yne [ACD/Index Name] [ACD/IUPAC Name]
1-Undécén-6-yne [French] [ACD/IUPAC Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 196.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.5±0.8 kJ/mol
Flash Point: 63.4±15.6 °C
Index of Refraction: 1.451
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1046.80
ACD/KOC (pH 5.5): 5049.13
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1046.80
ACD/KOC (pH 7.4): 5049.13
Polar Surface Area: 0 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 188.5±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.549  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.46
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-002  atm-m3/mole
   Group Method:   3.46E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.435E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  0.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.514
      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)    :   0.5806
   Biowin6 (MITI Non-Linear Model):   0.7047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3742
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7714
     BioHC Half-Life (days)     :   5.9071

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  67.2 Pa (0.504 mm Hg)
  Log Koa (Koawin est  ): 4.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-008 
       Octanol/air (Koa) model:  8.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-006 
       Mackay model           :  3.57E-006 
       Octanol/air (Koa) model:  6.41E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8887 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.203000 E-17 cm3/molecule-sec
      Half-Life =     0.953 Days (at 7E11 mol/cm3)
      Half-Life =     22.863 Hrs
   Fraction sorbed to airborne particulates (phi): 2.59E-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 = 3.067 (BCF = 1166)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.0346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.272  hours
    Half-Life from Model Lake :      116.7  hours   (4.861 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.69  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    49.85  percent
    Total to Air:               45.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.634           3.56         1000       
   Water     14.9            360          1000       
   Soil      71.1            720          1000       
   Sediment  13.4            3.24e+003    0          
     Persistence Time: 408 hr




                    

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