ChemSpider 2D Image | p-Diacetylbenzene | C10H10O2

p-Diacetylbenzene

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID13287

More details:

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

1,1'-(1,4-Phenylen)diethanon [German] [ACD/IUPAC Name]
1,1-(1,4-Phenylene)bis-ethanone
1,1'-(1,4-PHENYLENE)BISETHANONE
1,1'-(1,4-Phenylene)diethanone [ACD/IUPAC Name]
1,1'-(1,4-Phénylène)diéthanone [French] [ACD/IUPAC Name]
1,1'-benzene-1,4-diyldiethanone
1,4-DIACETYLBENZENE
1009-61-6 [RN]
213-769-4 [EINECS]
Ethanone, 1,1'- (1,4-phenylene)bis-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1907515 [DBID]
CCRIS 4693 [DBID]
D8208_ALDRICH [DBID]
NSC 295548 [DBID]
NSC295548 [DBID]
ZINC02026195 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1378 (estimated with error: 57) NIST Spectra mainlib_232247, replib_161066, replib_5892

    • Retention Index (Normal Alkane):

      1451 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 230 C; CAS no: 1009616; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L., Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding, Sciences des Aliments, 23, 2003, 497-511.) NIST Spectra nist ri

    • Retention Index (Linear):

      1470 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 1 mm; Column length: 0.32 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 30 C; End T: 180 C; Start time: 5 min; CAS no: 1009616; Active phase: DB-5; Carrier gas: H2; Data type: Linear RI; Authors: Guichard, E.; Souty, M., Comparison of the relative quantities of aroma compounds found in fresh apricot (Prunus armeniaca) from six different varieties, Z. Lebensm. Unters. Forsch., 186, 1988, 301-307.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 300.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 112.1±20.2 °C
Index of Refraction: 1.519
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.36
ACD/KOC (pH 5.5): 130.84
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.36
ACD/KOC (pH 7.4): 130.84
Polar Surface Area: 34 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 152.5±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) =  1.35
    Log Kow (Exper. database match) =  1.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00191  (Modified Grain method)
    MP  (exp database):  111-113 deg C
    Subcooled liquid VP: 0.0134 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):  4796
       log Kow used: 1.34 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-008  atm-m3/mole
   Group Method:   2.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.499E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (exp database)
  Log Kaw used:  -6.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6840
   Biowin2 (Non-Linear Model)     :   0.4501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7958  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4988
   Biowin6 (MITI Non-Linear Model):   0.5074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4886
 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):  1.79 Pa (0.0134 mm Hg)
  Log Koa (Koawin est  ): 7.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-006 
       Octanol/air (Koa) model:  7.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-005 
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  0.000587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9532 E-12 cm3/molecule-sec
      Half-Life =    11.221 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.9
      Log Koc:  1.111 

 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 = -0.508 (BCF = 0.3103)
       log Kow used: 1.34 (expkow database)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.344E+004  hours   (1393 days)
    Half-Life from Model Lake : 3.649E+005  hours   (1.52E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.45            269          1000       
   Water     31.6            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 612 hr

Click to predict properties on the Chemicalize site


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