ChemSpider 2D Image | 1,3-Bis(4-methylphenyl)-1,3-propanedione | C17H16O2

1,3-Bis(4-methylphenyl)-1,3-propanedione

  • Molecular FormulaC17H16O2
  • Average mass252.308 Da
  • Monoisotopic mass252.115036 Da
  • ChemSpider ID128528

More details:






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

1,3-Bis(4-methylphenyl)-1,3-propandion [German] [ACD/IUPAC Name]
1,3-Bis(4-methylphenyl)-1,3-propanedione [ACD/IUPAC Name]
1,3-Bis(4-méthylphényl)-1,3-propanedione [French] [ACD/IUPAC Name]
1,3-Di-(4-methylphenyl)-1,3-propanedione
1,3-Propanedione, 1,3-bis(4-methylphenyl)- [ACD/Index Name]
1,3-bis(4-methylphenyl)propane-1,3-dione
1,3-Di-p-tolylpropane-1,3-dione
1,3-PROPANEDIONE,1,3-BIS(4-METHYLPHENYL)-
3594-36-3 [RN]
AC1Q2JNZ
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 425.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 159.0±22.4 °C
Index of Refraction: 1.572
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 524.02
ACD/KOC (pH 5.5): 3076.81
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 519.87
ACD/KOC (pH 7.4): 3052.46
Polar Surface Area: 34 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 229.4±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-006  (Modified Grain method)
    Subcooled liquid VP: 3.53E-005 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):  19
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.221E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -7.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7504
   Biowin2 (Non-Linear Model)     :   0.4192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3951
   Biowin6 (MITI Non-Linear Model):   0.2523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4287
 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):  0.00471 Pa (3.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000637 
       Octanol/air (Koa) model:  0.0154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0225 
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  0.552 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0778 E-12 cm3/molecule-sec
      Half-Life =     1.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  880.3
      Log Koc:  2.945 

 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 = 1.239 (BCF = 17.34)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.849E+005  hours   (2.437E+004 days)
    Half-Life from Model Lake : 6.381E+006  hours   (2.659E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0118          25.5         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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