ChemSpider 2D Image | 1-butynylbenzene | C10H10

1-butynylbenzene

  • Molecular FormulaC10H10
  • Average mass130.186 Da
  • Monoisotopic mass130.078247 Da
  • ChemSpider ID62537

More details:






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

(but-1-yn-1-yl)benzene
1-Butin-1-ylbenzol [German] [ACD/IUPAC Name]
1-Butyn-1-ylbenzene [ACD/IUPAC Name]
1-Butyn-1-ylbenzène [French] [ACD/IUPAC Name]
1-butyne, 1-phenyl-
1-butynylbenzene
1-Phenyl-1-butyne
210-752-3 [EINECS]
622-76-4 [RN]
Benzene, 1-butyn-1-yl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

341797_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11332
      IRRITANT Alfa Aesar A11332
  • Gas Chromatography
    • Retention Index (Kovats):

      1109 (estimated with error: 55) NIST Spectra mainlib_118153, replib_227601
      1118 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 622764; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1129 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 622764; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
    • Retention Index (Lee):

      191.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 622764; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1132.8 (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: 622764; 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
      1132.3 (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: 622764; 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 a petroleum refinery reformate standard, 2003.) 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: 201.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.0±0.8 kJ/mol
Flash Point: 68.9±0.0 °C
Index of Refraction: 1.535
Molar Refractivity: 43.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 285.97
ACD/KOC (pH 5.5): 1994.51
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 285.97
ACD/KOC (pH 7.4): 1994.51
Polar Surface Area: 0 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 36.3±5.0 dyne/cm
Molar Volume: 139.0±5.0 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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.277  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  140
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.389E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -1.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8137
   Biowin2 (Non-Linear Model)     :   0.9507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9335  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4157
   Biowin6 (MITI Non-Linear Model):   0.4543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5235
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5852
     BioHC Half-Life (days)     :   3.8481

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34 Pa (0.255 mm Hg)
  Log Koa (Koawin est  ): 4.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-008 
       Octanol/air (Koa) model:  1.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-006 
       Mackay model           :  7.06E-006 
       Octanol/air (Koa) model:  9.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1213 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.407 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 1.840 (BCF = 69.12)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.801  hours
    Half-Life from Model Lake :      115.3  hours   (4.805 days)

 Removal In Wastewater Treatment:
    Total removal:              35.90  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     7.73  percent
    Total to Air:               28.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            8.71         1000       
   Water     19.1            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.569           3.24e+003    0          
     Persistence Time: 356 hr




                    

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