ChemSpider 2D Image | 4-Methyl-1-phenyl-1,3-pentanedione | C12H14O2

4-Methyl-1-phenyl-1,3-pentanedione

  • Molecular FormulaC12H14O2
  • Average mass190.238 Da
  • Monoisotopic mass190.099380 Da
  • ChemSpider ID512861

More details:






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

1,3-Pentanedione, 4-methyl-1-phenyl- [ACD/Index Name]
4-Methyl-1-phenyl-1,3-pentandion [German] [ACD/IUPAC Name]
4-Methyl-1-phenyl-1,3-pentanedione [ACD/IUPAC Name]
4-Méthyl-1-phényl-1,3-pentanedione [French] [ACD/IUPAC Name]
13988-65-3 [RN]
4-METHYL-1-PHENYLPENTANE-1,3-DIONE
4-METHYL-1-PHENYL-PENTANE-1,3-DIONE
MFCD00511278

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

Density: 1.0±0.1 g/cm3
Boiling Point: 288.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 107.4±16.8 °C
Index of Refraction: 1.506
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.78
ACD/KOC (pH 5.5): 778.13
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.22
ACD/KOC (pH 7.4): 762.27
Polar Surface Area: 34 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 184.5±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00203  (Modified Grain method)
    Subcooled liquid VP: 0.00412 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):  2493
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4552.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -6.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7987
   Biowin2 (Non-Linear Model)     :   0.7686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4223
   Biowin6 (MITI Non-Linear Model):   0.4182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5057
 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):  0.549 Pa (0.00412 mm Hg)
  Log Koa (Koawin est  ): 7.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-006 
       Octanol/air (Koa) model:  1.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000197 
       Mackay model           :  0.000437 
       Octanol/air (Koa) model:  0.00134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8186 E-12 cm3/molecule-sec
      Half-Life =     2.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.88
      Log Koc:  1.642 

 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 = -0.374 (BCF = 0.4231)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.962E+004  hours   (2901 days)
    Half-Life from Model Lake : 7.596E+005  hours   (3.165E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.228           53.3         1000       
   Water     29.5            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 628 hr




                    

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