ChemSpider 2D Image | 4-methybenzophenone | C14H12O

4-methybenzophenone

  • Molecular FormulaC14H12O
  • Average mass196.245 Da
  • Monoisotopic mass196.088821 Da
  • ChemSpider ID8330

More details:






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

(4-Methylphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(4-Methylphenyl)(phenyl)methanone [ACD/IUPAC Name]
(4-Méthylphényl)(phényl)méthanone [French] [ACD/IUPAC Name]
(4-Methylphenyl)phenylmethanone
134-84-9 [RN]
205-159-1 [EINECS]
4-methybenzophenone
4-Methylbenzophenone
Methanone, (4-methylphenyl)phenyl- [ACD/Index Name]
p-Phenyl tolyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B2F68X17BM [DBID]
AI3-18452 [DBID]
BR-58315 [DBID]
CCRIS 4693 [DBID]
EINECS 205-159-1 [DBID]
M29959_ALDRICH [DBID]
MFCD00008553 [DBID]
NCGC00164221-01 [DBID]
NSC 4898 [DBID]
NSC4898 [DBID]
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  • 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      off-white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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