ChemSpider 2D Image | 1,3-Undecadien-5-yne | C11H16

1,3-Undecadien-5-yne

  • Molecular FormulaC11H16
  • Average mass148.245 Da
  • Monoisotopic mass148.125198 Da
  • ChemSpider ID4938277
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-1,3-Undecadien-5-in [German] [ACD/IUPAC Name]
(3E)-1,3-Undecadien-5-yne [ACD/IUPAC Name]
(3E)-1,3-Undécadién-5-yne [French] [ACD/IUPAC Name]
1,3-Undecadien-5-yne [ACD/Index Name] [ACD/IUPAC Name]
1,3-Undecadien-5-yne, (3E)- [ACD/Index Name]
(3E)-undeca-1,3-dien-5-yne
166432-52-6 [RN]
Violettyne Mip

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

Density: 0.8±0.1 g/cm3
Boiling Point: 217.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.5±0.8 kJ/mol
Flash Point: 75.5±12.9 °C
Index of Refraction: 1.470
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1665.17
ACD/KOC (pH 5.5): 7039.11
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1665.17
ACD/KOC (pH 7.4): 7039.11
Polar Surface Area: 0 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 182.1±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.41  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.274
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  0.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7854
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9029  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5001
   Biowin6 (MITI Non-Linear Model):   0.5314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1751
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6253
     BioHC Half-Life (days)     :   4.2198

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  50.4 Pa (0.378 mm Hg)
  Log Koa (Koawin est  ): 4.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-008 
       Octanol/air (Koa) model:  5.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.15E-006 
       Mackay model           :  4.76E-006 
       Octanol/air (Koa) model:  4.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.7410 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.813000 E-17 cm3/molecule-sec
      Half-Life =     1.410 Days (at 7E11 mol/cm3)
      Half-Life =     33.830 Hrs
   Fraction sorbed to airborne particulates (phi): 3.46E-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 = 2.901 (BCF = 796.3)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.0507 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.257  hours
    Half-Life from Model Lake :      115.8  hours   (4.825 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    41.62  percent
    Total to Air:               54.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.367           1.49         1000       
   Water     18.2            360          1000       
   Soil      71.1            720          1000       
   Sediment  10.4            3.24e+003    0          
     Persistence Time: 335 hr




                    

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