ChemSpider 2D Image | CHEMBRDG-BB 5213821 | C16H14O2

CHEMBRDG-BB 5213821

  • Molecular FormulaC16H14O2
  • Average mass238.281 Da
  • Monoisotopic mass238.099380 Da
  • ChemSpider ID682910

More details:

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

1-(4-Methylphenyl)-3-phenyl-1,3-propandion [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-phenyl-1,3-propanedione [ACD/IUPAC Name]
1-(4-Méthylphényl)-3-phényl-1,3-propanedione [French] [ACD/IUPAC Name]
1,3-Propanedione, 1-(4-methylphenyl)-3-phenyl- [ACD/Index Name]
1-Phenyl-3-(p-tolyl)propane-1,3-dione
25855-99-6 [RN]
CHEMBRDG-BB 5213821
1-(4-Methylphenyl)-3-phenyl-propan-1,3-dione
1-(4-methylphenyl)-3-phenylpropane-1,3-dione
1-(4-Tolyl)-3-phenyl-propan-1,3-
More...

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

BIM-0020564.P001 [DBID]
CBMicro_020698 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 410.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 153.7±21.0 °C
    Index of Refraction: 1.578
    Molar Refractivity: 70.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 264.24
    ACD/KOC (pH 5.5): 1884.73
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 260.37
    ACD/KOC (pH 7.4): 1857.10
    Polar Surface Area: 34 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 213.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-006  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  66.59
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.659E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8305
   Biowin2 (Non-Linear Model)     :   0.7494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4035
   Biowin6 (MITI Non-Linear Model):   0.2955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9342
 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):  0.00892 Pa (6.69E-005 mm Hg)
  Log Koa (Koawin est  ): 10.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000336 
       Octanol/air (Koa) model:  0.00479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0791 E-12 cm3/molecule-sec
      Half-Life =     1.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  543.5
      Log Koc:  2.735 

 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 = 0.818 (BCF = 6.573)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.276E+005  hours   (2.615E+004 days)
    Half-Life from Model Lake : 6.847E+006  hours   (2.853E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.011           36.3         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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