ChemSpider 2D Image | 2'-Methyl-3-phenylpropiophenone | C16H16O

2'-Methyl-3-phenylpropiophenone

  • Molecular FormulaC16H16O
  • Average mass224.298 Da
  • Monoisotopic mass224.120117 Da
  • ChemSpider ID9474040

More details:

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

1-(2-Methylphenyl)-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-(2-Methylphenyl)-3-phenyl-1-propanone [ACD/IUPAC Name]
1-(2-Méthylphényl)-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(2-methylphenyl)-3-phenyl- [ACD/Index Name]
2'-Methyl-3-phenylpropiophenone
93433-65-9 [RN]
[93433-65-9] [RN]
1-(2-methylphenyl)-3-phenylpropan-1-one
2-methyl-3-phenylpropiophenone
MFCD03842914 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 368.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 159.9±17.0 °C
Index of Refraction: 1.569
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 877.87
ACD/KOC (pH 5.5): 4451.52
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 877.87
ACD/KOC (pH 7.4): 4451.52
Polar Surface Area: 17 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 214.4±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000233 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):  5.488
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   3.46E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.425E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8850
   Biowin2 (Non-Linear Model)     :   0.9108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2717
   Biowin6 (MITI Non-Linear Model):   0.1942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6641
 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):  0.0311 Pa (0.000233 mm Hg)
  Log Koa (Koawin est  ): 8.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-005 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00348 
       Mackay model           :  0.00767 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1255 E-12 cm3/molecule-sec
      Half-Life =     0.757 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5936
      Log Koc:  3.774 

 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 = 1.863 (BCF = 72.99)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2536  hours   (105.7 days)
    Half-Life from Model Lake : 2.779E+004  hours   (1158 days)

 Removal In Wastewater Treatment:
    Total removal:              51.77  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.464           18.2         1000       
   Water     14.5            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  9.08            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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