4-methybenzophenone C14H12O structure

C14H12O structure
Molecular Formula C14H12O
Average mass 196.245 Da
Density 1.1±0.1 g/cm3
Boiling Point 328.1±11.0 °C at 760 mmHg
Flash Point 141.0±14.2 °C
Molar Refractivity 60.9±0.3 cm3
Polarizability 24.1±0.5 10-24cm3
Surface Tension 40.8±3.0 dyne/cm
Molar Volume 183.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      off-white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
      White solid Novochemy
      [NC-30723]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      20/21/36/37/39 Novochemy
      [NC-30723]
      36/37/38 Novochemy
      [NC-30723]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15479
      GHS07; GHS09 Novochemy
      [NC-30723]
      H332; H403 Novochemy
      [NC-30723]
      Harmful/Irritant SynQuest 2717-1-Y9, 66466
      IRRITANT Matrix Scientific 075944
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30723]
      R52/53 Novochemy
      [NC-30723]
      Safety glasses. Avoid exposure to dust. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-30723]
  • Gas Chromatography
    • Retention Index (Kovats):

      1716 (estimated with error: 57) NIST Spectra mainlib_234795, replib_22409, replib_8627
    • Retention Index (Normal Alkane):

      1694 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 134849; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) 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: 328.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 141.0±14.2 °C
Index of Refraction: 1.576
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: 3.64
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.90
ACD/KOC (pH 5.5): 1641.87
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.90
ACD/KOC (pH 7.4): 1641.87
Polar Surface Area: 17 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 183.8±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) = 3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 313.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 79.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000448 (Modified Grain method)
 MP (exp database): 59.5 deg C
 Subcooled liquid VP: 0.000937 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): 32
 log Kow used: 3.69 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 44.012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.14E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.615E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.69 (KowWin est)
 Log Kaw used: -4.058 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.748
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8437
 Biowin2 (Non-Linear Model) : 0.8952
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6902 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4787 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3615
 Biowin6 (MITI Non-Linear Model): 0.2854
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5683
 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): 0.125 Pa (0.000937 mm Hg)
 Log Koa (Koawin est ): 7.748
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.4E-005 
 Octanol/air (Koa) model: 1.37E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000867 
 Mackay model : 0.00192 
 Octanol/air (Koa) model: 0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.5537 E-12 cm3/molecule-sec
 Half-Life = 1.632 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.585 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00139 (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 = 1.305 (BCF = 20.17)
 log Kow used: 3.69 (estimated)

 Volatilization from Water:
 Henry LC: 2.14E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 384.7 hours (16.03 days)
 Half-Life from Model Lake : 4314 hours (179.8 days)

 Removal In Wastewater Treatment:
 Total removal: 18.22 percent
 Total biodegradation: 0.22 percent
 Total sludge adsorption: 17.89 percent
 Total to Air: 0.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.03 39.2 1000 
 Water 17.2 900 1000 
 Soil 79.8 1.8e+003 1000 
 Sediment 1.96 8.1e+003 0 
 Persistence Time: 1.11e+003 hr




 

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