1-(3-Biphenylyl)ethanone C14H12O structure

Flashcard maker : Jazzlyn Sampson

C14H12O structure
Molecular FormulaC14H12O
Average mass196.245 Da
Density1.1±0.1 g/cm3
Boiling Point347.8±21.0 °C at 760 mmHg
Flash Point151.6±17.0 °C
Molar Refractivity60.9±0.3 cm3
Polarizability24.1±0.5 10-24cm3
Surface Tension39.1±3.0 dyne/cm
Molar Volume186.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      36 °C Jean-Claude Bradley Open Melting Point Dataset 14441
    • Experimental Boiling Point:

      149 ° / 1 mm (405.4228 °C / 760 mmHg)
      Matrix Scientific
      149 °C / 1 mm (405.4228 °C / 760 mmHg)
      Matrix Scientific 007494
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-35935]
    • Safety:

      20/21/22 Novochemy
      [NC-35935]
      20/21/36/37/39 Novochemy
      [NC-35935]
      GHS07; GHS09 Novochemy
      [NC-35935]
      H332; H403 Novochemy
      [NC-35935]
      IRRITANT Matrix Scientific 007494
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-35935]
      R52/53 Novochemy
      [NC-35935]
      Warning Novochemy
      [NC-35935]
  • Gas Chromatography
    • Retention Index (Kovats):

      1716 (estimated with error: 57) NIST Spectra mainlib_186715

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

Density: 1.1±0.1 g/cm3
Boiling Point: 347.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 151.6±17.0 °C
Index of Refraction: 1.567
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.76
ACD/KOC (pH 5.5): 1943.30
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.76
ACD/KOC (pH 7.4): 1943.30
Polar Surface Area: 17 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 186.2±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) = 3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 329.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 84.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000107 (Modified Grain method)
 Subcooled liquid VP: 0.000394 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 53.01
 log Kow used: 3.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 37.888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.53E-007 atm-m3/mole
 Group Method: 8.68E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.212E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.44 (KowWin est)
 Log Kaw used: -4.512 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.952
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7890
 Biowin2 (Non-Linear Model) : 0.8275
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7650 (weeks )
 Biowin4 (Primary Survey Model) : 3.5473 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3204
 Biowin6 (MITI Non-Linear Model): 0.2305
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2761
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0525 Pa (0.000394 mm Hg)
 Log Koa (Koawin est ): 7.952
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.71E-005 
 Octanol/air (Koa) model: 2.2E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00206 
 Mackay model : 0.00455 
 Octanol/air (Koa) model: 0.00176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9171 E-12 cm3/molecule-sec
 Half-Life = 2.175 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.103 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0033 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1745
 Log Koc: 3.242 

 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 = 1.107 (BCF = 12.79)
 log Kow used: 3.44 (estimated)

 Volatilization from Water:
 Henry LC: 8.68E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 946.4 hours (39.43 days)
 Half-Life from Model Lake : 1.044E+004 hours (435.1 days)

 Removal In Wastewater Treatment:
 Total removal: 11.78 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.56 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.43 52.2 1000 
 Water 22.9 360 1000 
 Soil 73.7 720 1000 
 Sediment 0.901 3.24e+003 0 
 Persistence Time: 514 hr




 

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