ChemSpider 2D Image | Ethyl 2-undecynoate | C13H22O2

Ethyl 2-undecynoate

  • Molecular FormulaC13H22O2
  • Average mass210.313 Da
  • Monoisotopic mass210.161987 Da
  • ChemSpider ID74625

More details:

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

10519-17-2 [RN]
234-056-4 [EINECS]
2-Undécynoate d'éthyle [French] [ACD/IUPAC Name]
2-Undecynoic acid, ethyl ester [ACD/Index Name]
Ethyl 2-undecynoate [ACD/IUPAC Name]
Ethyl undec-2-ynoate
Ethyl-2-undecinoat [German] [ACD/IUPAC Name]
[10519-17-2] [RN]
2,4(1H,3H)-Quinolinedione [ACD/Index Name] [ACD/IUPAC Name]
2-Undecynoic Acid Ethyl Ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 298.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 125.6±6.7 °C
Index of Refraction: 1.452
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5600.05
ACD/KOC (pH 5.5): 16770.57
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5600.05
ACD/KOC (pH 7.4): 16770.57
Polar Surface Area: 26 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 229.9±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00255  (Modified Grain method)
    Subcooled liquid VP: 0.00665 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):  4.854
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -1.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9300
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1729  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8263
   Biowin6 (MITI Non-Linear Model):   0.9149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7390
 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):  0.887 Pa (0.00665 mm Hg)
  Log Koa (Koawin est  ): 6.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-006 
       Octanol/air (Koa) model:  7.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000122 
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  5.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6418 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.218 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): 0.000196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.762E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.845  days   
  Kb Half-Life at pH 7:     168.454  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.818 (BCF = 65.75)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000314 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.184  hours
    Half-Life from Model Lake :      167.2  hours   (6.969 days)

 Removal In Wastewater Treatment:
    Total removal:              62.70  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    57.25  percent
    Total to Air:                4.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            12.4         1000       
   Water     16.5            360          1000       
   Soil      74.7            720          1000       
   Sediment  7.36            3.24e+003    0          
     Persistence Time: 462 hr

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