ChemSpider 2D Image | TOLAN | C14H10

TOLAN

  • Molecular FormulaC14H10
  • Average mass178.229 Da
  • Monoisotopic mass178.078247 Da
  • ChemSpider ID9961

More details:



Featured data source



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

1,1'-(1,2-Ethindiyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethynediyl)bisbenzene
1,1'-(1,2-Ethynediyl)dibenzene [ACD/IUPAC Name]
1,1'-(1,2-Éthynediyl)dibenzène [French] [ACD/IUPAC Name]
1,1'-Ethyne-1,2-diyldibenzene
1,2-diphenyl ethyne
1,2-diphenylethyne
207-926-6 [EINECS]
501-65-5 [RN]
Acetylene, diphenyl- (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

42700_FLUKA [DBID]
AI3-04360 [DBID]
D204803_ALDRICH [DBID]
NSC 5185 [DBID]
NSC5185 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13979
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      An arylacetylene that is acetylene in which the hydrogens are replaced by phenyl groups. ChEBI CHEBI:51579
  • Gas Chromatography
    • Retention Index (Kovats):

      1583 (estimated with error: 55) NIST Spectra mainlib_228985, replib_62217, replib_113341, replib_189808
    • Retention Index (Lee):

      283.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 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: 501655; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      291.7 (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: 501655; 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
      289.27 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 501655; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 300.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.8±0.8 kJ/mol
Flash Point: 126.0±13.4 °C
Index of Refraction: 1.623
Molar Refractivity: 58.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1146.47
ACD/KOC (pH 5.5): 5388.80
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1146.47
ACD/KOC (pH 7.4): 5388.80
Polar Surface Area: 0 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 166.7±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) =  4.02
    Log Kow (Exper. database match) =  4.78
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000872  (Modified Grain method)
    MP  (exp database):  62.5 deg C
    BP  (exp database):  300 deg C
    VP  (exp database):  2.28E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00536 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.649
       log Kow used: 4.78 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (exp database)
  Log Kaw used:  -2.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9189
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2641
   Biowin6 (MITI Non-Linear Model):   0.1949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7417
     BioHC Half-Life (days)     :   5.5169

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.715 Pa (0.00536 mm Hg)
  Log Koa (Koawin est  ): 7.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-006 
       Octanol/air (Koa) model:  6.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000152 
       Mackay model           :  0.000336 
       Octanol/air (Koa) model:  0.000496 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0400 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.420 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+004
      Log Koc:  4.319 

 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 = 2.981 (BCF = 956.3)
       log Kow used: 4.78 (expkow database)

 Volatilization from Water:
    Henry LC:  5.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.77  hours
    Half-Life from Model Lake :      273.1  hours   (11.38 days)

 Removal In Wastewater Treatment:
    Total removal:              69.94  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.52  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.74            7.76         1000       
   Water     18.4            360          1000       
   Soil      67.7            720          1000       
   Sediment  13.1            3.24e+003    0          
     Persistence Time: 511 hr




                    

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