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(2-propynyl)benzene C9H8 structure

Flashcard maker : Daniel Hardy

Molecular Formula C9H8
Average mass 116.160 Da
Density 0.9±0.1 g/cm3
Boiling Point 180.7±0.0 °C at 760 mmHg
Flash Point 52.2±0.0 °C
Molar Refractivity 38.3±0.3 cm3
Polarizability 15.2±0.5 10-24cm3
Surface Tension 37.2±3.0 dyne/cm
Molar Volume 122.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      75 °C / 20 mm (195.0446 °C / 760 mmHg)
      Alfa Aesar H53500
      75 °C / 20 mm (195.0446 °C / 760 mmHg)
      Oakwood
      [080054]
      75 °C / 20 mm (195.0446 °C / 760 mmHg)
      LabNetwork LN00238855
    • Experimental Flash Point:

      52 °C Alfa Aesar
      52 °F (11.1111 °C)
      Alfa Aesar H53500
      52 °C Oakwood
      [080054]
      52 °C LabNetwork LN00238855
    • Experimental Gravity:

      0.934 g/mL Alfa Aesar H53500
      0.934 g/mL Oakwood
      [080054]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-24467]
    • Safety:

      10-36/37/38 Alfa Aesar H53500
      20/21/22 Novochemy
      [NC-24467]
      20/21/36/37/39 Novochemy
      [NC-24467]
      26-37 Alfa Aesar H53500
      3 Alfa Aesar H53500
      GHS07; GHS09 Novochemy
      [NC-24467]
      H226-H315-H319-H335 Alfa Aesar H53500
      H332; H403 Novochemy
      [NC-24467]
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H53500
      P309+P311; P211; P242 Novochemy
      [NC-24467]
      R52/53 Novochemy
      [NC-24467]
      Warning Alfa Aesar H53500
      Warning Novochemy
      [NC-24467]
  • Gas Chromatography
    • Retention Index (Kovats):

      990 (estimated with error: 55) NIST Spectra mainlib_341071, replib_164327

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

Density: 0.9±0.1 g/cm3
Boiling Point: 180.7±0.0 °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: 52.2±0.0 °C
Index of Refraction: 1.537
Molar Refractivity: 38.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.63
ACD/KOC (pH 5.5): 695.49
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.63
ACD/KOC (pH 7.4): 695.49
Polar Surface Area: 0 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 122.5±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) = 2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 177.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.1 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 463.6
 log Kow used: 2.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 98.206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.30E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.627E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.75 (KowWin est)
 Log Kaw used: -1.275 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.025
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8750
 Biowin2 (Non-Linear Model) : 0.9767
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8896 (weeks )
 Biowin4 (Primary Survey Model) : 3.6165 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3519
 Biowin6 (MITI Non-Linear Model): 0.4130
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4553
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7931
 BioHC Half-Life (days) : 6.2106

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 133 Pa (0.996 mm Hg)
 Log Koa (Koawin est ): 4.025
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.26E-008 
 Octanol/air (Koa) model: 2.6E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.16E-007 
 Mackay model : 1.81E-006 
 Octanol/air (Koa) model: 2.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.7791 E-12 cm3/molecule-sec
 Half-Life = 0.837 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.044 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.31E-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 = 1.418 (BCF = 26.19)
 log Kow used: 2.75 (estimated)

 Volatilization from Water:
 Henry LC: 0.0013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.585 hours
 Half-Life from Model Lake : 107.7 hours (4.486 days)

 Removal In Wastewater Treatment:
 Total removal: 37.08 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 3.10 percent
 Total to Air: 33.90 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.54 20 1000 
 Water 26.5 360 1000 
 Soil 67.7 720 1000 
 Sediment 0.281 3.24e+003 0 
 Persistence Time: 257 hr




 

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