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ChemSpider 2D Image | But-1-yne | C4H6

But-1-yne

  • Molecular FormulaC4H6
  • Average mass54.090 Da
  • Monoisotopic mass54.046951 Da
  • ChemSpider ID7558

More details:






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

But-1-yne [Wiki]
107-00-6 [RN]
1-Butin [German] [ACD/IUPAC Name]
1-Butyne [ACD/Index Name] [ACD/IUPAC Name]
1-Butyne [French] [ACD/Index Name] [ACD/IUPAC Name]
203-451-3 [EINECS]
ethyl acetylene
ethylacetylene [Wiki]
ETHYLETHYNE
MFCD00039944 [MDL number]
More...

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

UNII-A6B47CPN6W [DBID]
633755_ALDRICH [DBID]
A6B47CPN6W [DBID]
UN 2452 [DBID]
UN2452 [DBID]
UNII:A6B47CPN6W [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      417 (estimated with error: 39) NIST Spectra mainlib_97, replib_114493
      424 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 107006; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253.) NIST Spectra nist ri
      414 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 107006; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      385 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 107006; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 107006; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 107006; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 107006; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      420 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 107006; Active phase: Squalane; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Analyse des hauts polymeres par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application a quelques hydrocarbures macromoleculaires purs, Bull. Soc. Chim. Fr., 4, 1966, 1351-1363.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      385 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107006; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107006; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      416 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 107006; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      389 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 107006; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      408 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 107006; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 7.8±3.0 °C at 760 mmHg
Vapour Pressure: 1385.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.5±0.0 kJ/mol
Flash Point: -66.0±1.4 °C
Index of Refraction: 1.386
Molar Refractivity: 18.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.78
ACD/KOC (pH 5.5): 164.78
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.78
ACD/KOC (pH 7.4): 164.78
Polar Surface Area: 0 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 78.3±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  28.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -125.7 deg C
    BP  (exp database):  8 deg C
    VP  (exp database):  1.41E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1941
       log Kow used: 1.53 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2870 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3615.8 mg/L
    Wat Sol (Exper. database match) =  2870.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-002  atm-m3/mole
   Group Method:   2.18E-002  atm-m3/mole
   Exper Database: 1.89E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.787E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -0.112  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7218
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6010
   Biowin6 (MITI Non-Linear Model):   0.8042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4593
     BioHC Half-Life (days)     :   2.8793

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.88E+005 Pa (1.41E+003 mm Hg)
  Log Koa (Koawin est  ): 1.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-011 
       Octanol/air (Koa) model:  1.08E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-010 
       Mackay model           :  1.28E-009 
       Octanol/air (Koa) model:  8.61E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1013 E-12 cm3/molecule-sec
      Half-Life =     1.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.843 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): 9.26E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.481 (BCF = 3.029)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.0189 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7733  hours   (46.40 min)
    Half-Life from Model Lake :       70.1  hours   (2.921 days)

 Removal In Wastewater Treatment:
    Total removal:              88.06  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.52  percent
    Total to Air:               87.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.2            32           1000       
   Water     67.9            360          1000       
   Soil      3.69            720          1000       
   Sediment  0.164           3.24e+003    0          
     Persistence Time: 91.3 hr




                    

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