Diphenylacetylene C14H10 structure

C14H10 structure
Molecular Formula C14H10
Average mass 178.229 Da
Density 1.1±0.1 g/cm3
Boiling Point 300.0±11.0 °C at 760 mmHg
Flash Point 126.0±13.4 °C
Molar Refractivity 58.7±0.4 cm3
Polarizability 23.3±0.5 10-24cm3
Surface Tension 46.4±5.0 dyne/cm
Molar Volume 166.7±5.0 cm3
  • 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      white crystals Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details
  • 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




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out