ChemSpider 2D Image | phenylpropyne | C9H8

phenylpropyne

  • Molecular FormulaC9H8
  • Average mass116.160 Da
  • Monoisotopic mass116.062599 Da
  • ChemSpider ID62804

More details:






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

1-phenyl propyne
1-Phenyl-1-propyne
1-phenylpropyne
1-Propin-1-ylbenzol [German] [ACD/IUPAC Name]
1-Propyn-1-ylbenzene [ACD/IUPAC Name]
1-Propyn-1-ylbenzène [French] [ACD/IUPAC Name]
211-607-7 [EINECS]
2-propynylbenzene
673-32-5 [RN]
Benzene, 1-propyn-1-yl- [ACD/Index Name]
More...

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

161241_ALDRICH [DBID]
448376BFQC [DBID]
ghl.PDMitscherleg0.471 [DBID]
UNII:448376BFQC [DBID]
UNII-448376BFQC [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A14272
      36/37/38 Alfa Aesar A14272
      H315-H319-H335 Alfa Aesar A14272
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14272
      Warning Alfa Aesar A14272
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14272
  • Gas Chromatography
    • Retention Index (Kovats):

      1010 (estimated with error: 55) NIST Spectra mainlib_231573, replib_113196, replib_152469
    • Retention Index (Lee):

      167.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 673325; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      149.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 673325; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
      153.3 (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: 673325; 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):

      1032 (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: 673325; 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
      1035 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 673325; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056.) NIST Spectra nist ri
      1046.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 673325; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D'Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri
      1058 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 673325; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) NIST Spectra nist ri
    • Retention Index (Linear):

      1038 (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: 673325; 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, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 181.2±9.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.0±0.8 kJ/mol
Flash Point: 62.2±0.0 °C
Index of Refraction: 1.544
Molar Refractivity: 38.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.63
ACD/KOC (pH 5.5): 1144.55
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.63
ACD/KOC (pH 7.4): 1144.55
Polar Surface Area: 0 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 122.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.834  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  183 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  415.1
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.071E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -1.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8203
   Biowin2 (Non-Linear Model)     :   0.9592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4081
   Biowin6 (MITI Non-Linear Model):   0.4483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5188
     BioHC Half-Life (days)     :   3.3025

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  101 Pa (0.759 mm Hg)
  Log Koa (Koawin est  ): 4.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-008 
       Octanol/air (Koa) model:  4.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-006 
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  3.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1560 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.559 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): 1.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 1.461 (BCF = 28.94)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000792 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.897  hours
    Half-Life from Model Lake :      111.1  hours   (4.628 days)

 Removal In Wastewater Treatment:
    Total removal:              28.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.61  percent
    Total to Air:               24.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             9.01         1000       
   Water     23.5            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.277           3.24e+003    0          
     Persistence Time: 302 hr




                    

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