ChemSpider 2D Image | Ethyl 2-butynoate | C6H8O2

Ethyl 2-butynoate

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID70423

More details:

Featured data source

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

2-Butynoate d'éthyle [French] [ACD/IUPAC Name]
2-Butynoic acid, ethyl ester [ACD/Index Name]
Ethyl 2-butynoate [ACD/IUPAC Name]
ethyl but-2-ynoate
Ethyl-2-butinoat [German] [ACD/IUPAC Name]
224-395-6 [EINECS]
2-Butynoic acid ethyl ester
4341-76-8 [RN]

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

19204_FLUKA [DBID]
ZINC00396079 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 163.0±9.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 53.2±6.7 °C
Index of Refraction: 1.431
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.72
ACD/KOC (pH 5.5): 190.11
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.72
ACD/KOC (pH 7.4): 190.11
Polar Surface Area: 26 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 114.4±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  163 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.158e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -2.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0916  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7725
   Biowin6 (MITI Non-Linear Model):   0.9005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8748
 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):  264 Pa (1.98 mm Hg)
  Log Koa (Koawin est  ): 3.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  1.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-007 
       Mackay model           :  9.09E-007 
       Octanol/air (Koa) model:  1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2477 E-12 cm3/molecule-sec
      Half-Life =     0.951 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.411 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): 6.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 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 = 0.171 (BCF = 1.482)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.43  hours
    Half-Life from Model Lake :      257.1  hours   (10.71 days)

 Removal In Wastewater Treatment:
    Total removal:               4.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                2.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.74            22.8         1000       
   Water     42.9            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 305 hr


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