ChemSpider 2D Image | 1744933 | C6H10O2

1744933

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID28987

More details:






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

123-20-6 [RN]
1744933
204-609-4 [EINECS]
Butanoic acid, ethenyl ester [ACD/Index Name]
Butanoic acid, ethenyl ester (9CI)
Butyrate de vinyle [French] [ACD/IUPAC Name]
ET7000000
ethenyl butanoate
MFCD00059410 [MDL number]
Vinyl butyrate [ACD/IUPAC Name]
More...

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

19390_FLUKA [DBID]
AI3-24888 [DBID]
BRN 1744933 [DBID]
NSC 5280 [DBID]
NSC5280 [DBID]
UN2838 [DBID]
ZINC00404766 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      775 (estimated with error: 47) NIST Spectra mainlib_1806, replib_75725
      750 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 123206; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 123206; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 2. Unsaturated esters, J. Chromatogr., 43, 1969, 43-47.) NIST Spectra nist ri
      722 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 123206; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      729 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 123206; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      745 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 123206; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1045 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 123206; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 123206; Active phase: Polyethylene Glycol; Data type: Normal alkane RI; Authors: MacLeod, A.J.; Pieris, N.M., Volatile flavor components of beli fruit (Aegle marmelos) and a processed product, J. Agric. Food Chem., 29, 1981, 1262-1264.) NIST Spectra nist ri
    • Retention Index (Linear):

      758 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 123206; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 120.0±9.0 °C at 760 mmHg
Vapour Pressure: 15.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: 26.4±8.0 °C
Index of Refraction: 1.411
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.75
ACD/KOC (pH 5.5): 202.99
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.75
ACD/KOC (pH 7.4): 202.99
Polar Surface Area: 26 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 126.2±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5  (Modified Grain method)
    MP  (exp database):  116.7 deg C
    Subcooled liquid VP: 12.1 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):  3649
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4401.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-003  atm-m3/mole
   Group Method:   6.00E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.174E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -1.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8341
   Biowin6 (MITI Non-Linear Model):   0.9334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7598
 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):  1.61E+003 Pa (12.1 mm Hg)
  Log Koa (Koawin est  ): 2.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-009 
       Octanol/air (Koa) model:  1.5E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-008 
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  1.2E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9722 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.589 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.08E-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 :  2.938E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.301  days   
  Kb Half-Life at pH 7:     273.012  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.617 (BCF = 4.137)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.0006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.133  hours
    Half-Life from Model Lake :      112.9  hours   (4.702 days)

 Removal In Wastewater Treatment:
    Total removal:              22.31  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:               20.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.87            8.67         1000       
   Water     47.4            360          1000       
   Soil      47.6            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 161 hr




                    

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