ChemSpider 2D Image | 1-Buten-3-yne | C4H4

1-Buten-3-yne

  • Molecular FormulaC4H4
  • Average mass52.075 Da
  • Monoisotopic mass52.031300 Da
  • ChemSpider ID12197

More details:






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

1-Buten-3-in [German] [ACD/IUPAC Name]
1-Buten-3-yne [ACD/Index Name] [ACD/IUPAC Name]
1-Butén-3-yne [French] [ACD/IUPAC Name]
211-713-3 [EINECS]
But-1-en-3-yne
1-Buten-3-yne (8CI, 9CI)
1-Buten-3-yne, 40% in xylenes
1-Butene-3-yne
1-butenyne
More...

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

HSDB 5743 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      407 (estimated with error: 39) NIST Spectra mainlib_89, replib_283663, replib_18896, replib_142707
      407.15 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 689974; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      373 (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: 689974; 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: 689974; 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
      374 (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: 689974; 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: 689974; 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
    • Retention Index (Normal Alkane):

      410 (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: 689974; 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

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

Density: 0.7±0.1 g/cm3
Boiling Point: 5.1±0.0 °C at 760 mmHg
Vapour Pressure: 1522.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.3±0.8 kJ/mol
Flash Point: -66.9±12.9 °C
Index of Refraction: 1.409
Molar Refractivity: 18.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.31
ACD/KOC (pH 5.5): 158.48
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.31
ACD/KOC (pH 7.4): 158.48
Polar Surface Area: 0 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 73.4±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  26.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  5.1 deg C
    VP  (exp database):  1.35E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2528
       log Kow used: 1.40 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1790 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3601.8 mg/L
    Wat Sol (Exper. database match) =  1790.00
       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 :   1.93E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.91E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.060E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  0.075  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7228
   Biowin2 (Non-Linear Model)     :   0.9063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0841  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5758
   Biowin6 (MITI Non-Linear Model):   0.7517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4698
     BioHC Half-Life (days)     :   2.9502

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.8E+005 Pa (1.35E+003 mm Hg)
  Log Koa (Koawin est  ): 1.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-011 
       Octanol/air (Koa) model:  5.19E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-010 
       Mackay model           :  1.33E-009 
       Octanol/air (Koa) model:  4.15E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1400 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.198 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.178000 E-17 cm3/molecule-sec
      Half-Life =     6.438 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.68E-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 = 0.376 (BCF = 2.379)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.0291 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7509  hours   (45.06 min)
    Half-Life from Model Lake :       68.7  hours   (2.863 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.43  percent
    Total to Air:               91.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.4             6.14         1000       
   Water     87.3            360          1000       
   Soil      3.09            720          1000       
   Sediment  0.198           3.24e+003    0          
     Persistence Time: 70.8 hr




                    

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