ChemSpider 2D Image | 3-(1-Naphthyl)-1-phenyl-1-propanone | C19H16O

3-(1-Naphthyl)-1-phenyl-1-propanone

  • Molecular FormulaC19H16O
  • Average mass260.330 Da
  • Monoisotopic mass260.120117 Da
  • ChemSpider ID9992480

More details:






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

1-Propanone, 3-(1-naphthalenyl)-1-phenyl- [ACD/Index Name]
3-(1-Naphthyl)-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
3-(1-Naphthyl)-1-phenyl-1-propanone [ACD/IUPAC Name]
3-(1-Naphtyl)-1-phényl-1-propanone [French] [ACD/IUPAC Name]
3-(1-naphthyl)-1-phenylpropan-1-one
96550-91-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 197.4±17.8 °C
Index of Refraction: 1.636
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4122.70
ACD/KOC (pH 5.5): 13469.16
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4122.70
ACD/KOC (pH 7.4): 13469.16
Polar Surface Area: 17 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 232.3±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-007  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  1.011
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   2.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.101E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8132
   Biowin2 (Non-Linear Model)     :   0.7747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1477
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5786
 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):  0.00117 Pa (8.78E-006 mm Hg)
  Log Koa (Koawin est  ): 10.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  0.00655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0847 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9544 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.07E+004
      Log Koc:  4.610 

 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 = 2.347 (BCF = 222.5)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.236E+004  hours   (1765 days)
    Half-Life from Model Lake : 4.623E+005  hours   (1.926E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0682          4.28         1000       
   Water     9.63            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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