ChemSpider 2D Image | 7-Phenoxy-3-phenyl-1-indanone | C21H16O2

7-Phenoxy-3-phenyl-1-indanone

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID2894710

More details:






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

1H-Inden-1-one, 2,3-dihydro-7-phenoxy-3-phenyl- [ACD/Index Name]
7-Phenoxy-3-phenyl-1-indanon [German] [ACD/IUPAC Name]
7-Phenoxy-3-phenyl-1-indanone [ACD/IUPAC Name]
7-Phénoxy-3-phényl-1-indanone [French] [ACD/IUPAC Name]
339116-19-7 [RN]
7-phenoxy-3-phenyl-2,3-dihydro-1H-inden-1-one
MFCD00232283 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 427.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 182.9±22.3 °C
Index of Refraction: 1.635
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2295.37
ACD/KOC (pH 5.5): 8857.17
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2295.37
ACD/KOC (pH 7.4): 8857.17
Polar Surface Area: 26 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 249.8±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1.959
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.585E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -6.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0541
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2483
   Biowin6 (MITI Non-Linear Model):   0.1269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3834
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5814 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.69E+004
      Log Koc:  4.755 

 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 = 1.882 (BCF = 76.15)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+005  hours   (5015 days)
    Half-Life from Model Lake : 1.313E+006  hours   (5.472E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.08            10           1000       
   Water     11.4            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  7.43            8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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