ChemSpider 2D Image | 3-(2-Methylphenyl)-1,3-diphenyl-1-propanone | C22H20O

3-(2-Methylphenyl)-1,3-diphenyl-1-propanone

  • Molecular FormulaC22H20O
  • Average mass300.394 Da
  • Monoisotopic mass300.151428 Da
  • ChemSpider ID201962

More details:

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

1-Propanone, 3-(2-methylphenyl)-1,3-diphenyl- [ACD/Index Name]
3-(2-Methylphenyl)-1,3-diphenyl-1-propanon [German] [ACD/IUPAC Name]
3-(2-Methylphenyl)-1,3-diphenyl-1-propanone [ACD/IUPAC Name]
3-(2-Méthylphényl)-1,3-diphényl-1-propanone [French] [ACD/IUPAC Name]
1,3-Diphenyl-3-(o-tolyl)propan-1-one
3-(2-methylphenyl)-1,3-diphenylpropan-1-one
86921-81-5 [RN]

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

NSC28495 [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: 468.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 204.9±20.6 °C
Index of Refraction: 1.596
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9426.53
ACD/KOC (pH 5.5): 24346.18
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9426.53
ACD/KOC (pH 7.4): 24346.18
Polar Surface Area: 17 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 278.3±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-007  (Modified Grain method)
    Subcooled liquid VP: 3.22E-006 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):  0.2275
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.971E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -5.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9769
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1324
   Biowin6 (MITI Non-Linear Model):   0.0671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8826
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 10.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  0.0222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.64 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0925 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.289E+005
      Log Koc:  5.360 

 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 = 2.724 (BCF = 530.3)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+004  hours   (451.3 days)
    Half-Life from Model Lake : 1.183E+005  hours   (4930 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.16            12.2         1000       
   Water     6.3             900          1000       
   Soil      50.1            1.8e+003     1000       
   Sediment  43.4            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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