ChemSpider 2D Image | 4-(1-Naphthyloxy)-1-phenyl-3-octanone | C24H26O2

4-(1-Naphthyloxy)-1-phenyl-3-octanone

  • Molecular FormulaC24H26O2
  • Average mass346.462 Da
  • Monoisotopic mass346.193268 Da
  • ChemSpider ID2625885

More details:

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

3-Octanone, 4-(1-naphthalenyloxy)-1-phenyl- [ACD/Index Name]
4-(1-Naphthyloxy)-1-phenyl-3-octanon [German] [ACD/IUPAC Name]
4-(1-Naphthyloxy)-1-phenyl-3-octanone [ACD/IUPAC Name]
4-(1-Naphthyloxy)-1-phenyloctan-3-one
4-(1-Naphtyloxy)-1-phényl-3-octanone [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 494.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 200.1±15.3 °C
Index of Refraction: 1.585
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11550.10
ACD/KOC (pH 5.5): 28157.09
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11550.10
ACD/KOC (pH 7.4): 28157.09
Polar Surface Area: 26 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 321.3±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-009  (Modified Grain method)
    Subcooled liquid VP: 2.46E-007 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):  0.01071
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -5.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0125
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1847
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8857
 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):  3.28E-005 Pa (2.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0915 
       Octanol/air (Koa) model:  0.718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.4757 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.352E+005
      Log Koc:  5.525 

 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 = 4.515 (BCF = 3.27e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.211E+004  hours   (921.1 days)
    Half-Life from Model Lake : 2.413E+005  hours   (1.006E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0169          1.13         1000       
   Water     2.3             900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 3e+003 hr

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