ChemSpider 2D Image | Benzil | C14H10O2

Benzil

  • Molecular FormulaC14H10O2
  • Average mass210.228 Da
  • Monoisotopic mass210.068085 Da
  • ChemSpider ID8329

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Featured data source



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

1,2-diphenylethane-1,2-dione
1,2-Ethanedione, 1,2-diphenyl- [ACD/Index Name]
134-81-6 [RN]
Benzil [ACD/IUPAC Name] [Wiki]
Benzil [German] [ACD/IUPAC Name]
Benzile [French] [ACD/IUPAC Name]
Bibenzoyl
Dibenzoyl
Diphenyl-a,b-diketone
1,2-di(phenyl)ethane-1,2-dione
More...

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

12150_FLUKA [DBID]
AB-131/13435226 [DBID]
AI3-00898 [DBID]
AIDS017988 [DBID]
AIDS-017988 [DBID]
B0383_SIGMA [DBID]
B5151_ALDRICH [DBID]
CCRIS 6179 [DBID]
NSC 220315 [DBID]
NSC220315 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1838 (estimated with error: 57) NIST Spectra mainlib_9668, replib_113370, replib_194268, replib_286382
    • Retention Index (Normal Alkane):

      1764.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 134816; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1768 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 300 C; CAS no: 134816; Active phase: OV-101; Substrate: Celite 545 (0.20-0.25 mm); Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Acevedo, J.M.; Aguilera, I.R., Increments of Gas Chromatographic Retention Indices for Characterization of Organic Reactions, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1991, 51-56, In original 51-56.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 347.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 142.6±4.9 °C
Index of Refraction: 1.594
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.48
ACD/KOC (pH 5.5): 1061.51
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.48
ACD/KOC (pH 7.4): 1061.51
Polar Surface Area: 34 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 180.4±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) =  3.56
    Log Kow (Exper. database match) =  3.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-005  (Modified Grain method)
    MP  (exp database):  94.8 deg C
    BP  (exp database):  347 deg C
    VP  (exp database):  2.07E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00101 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):  50.31
       log Kow used: 3.38 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.803E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (exp database)
  Log Kaw used:  -6.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9036
   Biowin2 (Non-Linear Model)     :   0.9740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1689
   Biowin6 (MITI Non-Linear Model):   0.0877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 9.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  0.00186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5549 E-12 cm3/molecule-sec
      Half-Life =     3.009 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.4
      Log Koc:  2.364 

 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 = 1.903 (BCF = 79.91)
       log Kow used: 3.38 (expkow database)

 Volatilization from Water:
    Henry LC:  7.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+005  hours   (4576 days)
    Half-Life from Model Lake : 1.198E+006  hours   (4.992E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           72.2         1000       
   Water     16.6            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.577           3.24e+003    0          
     Persistence Time: 765 hr




                    

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