ChemSpider 2D Image | 2-Benzyl-1,3-diphenyl-1-propanone | C22H20O

2-Benzyl-1,3-diphenyl-1-propanone

  • Molecular FormulaC22H20O
  • Average mass300.394 Da
  • Monoisotopic mass300.151428 Da
  • ChemSpider ID213686

More details:






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

1-Propanone, 1,3-diphenyl-2-(phenylmethyl)- [ACD/Index Name]
2-Benzyl-1,3-diphenyl-1-propanon [German] [ACD/IUPAC Name]
2-Benzyl-1,3-diphenyl-1-propanone [ACD/IUPAC Name]
2-Benzyl-1,3-diphényl-1-propanone [French] [ACD/IUPAC Name]
2-Benzyl-1,3-diphenylpropan-1-one
2-BENZYL-1,3-DIPHENYL-PROPAN-1-ONE
6624-04-0 [RN]
74152-38-8 [RN]

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

NCIOpen2_001986 [DBID]
NSC55218 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 203.3±20.6 °C
Index of Refraction: 1.601
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10450.90
ACD/KOC (pH 5.5): 26211.96
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10450.90
ACD/KOC (pH 7.4): 26211.96
Polar Surface Area: 17 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 275.8±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-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):  0.09216
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   1.47E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.149E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1050
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1026
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7421
 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  ): 11.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  0.0531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9541 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.125 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    :  2.501E+005
      Log Koc:  5.398 

 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 = 3.078 (BCF = 1198)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.903E+004  hours   (2876 days)
    Half-Life from Model Lake : 7.532E+005  hours   (3.138E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.053           12.2         1000       
   Water     3.49            900          1000       
   Soil      45.2            1.8e+003     1000       
   Sediment  51.3            8.1e+003     0          
     Persistence Time: 3.08e+003 hr




                    

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