ChemSpider 2D Image | 3,3-Diphenylnaphtho[1,2-c]furan-1(3H)-one | C24H16O2

3,3-Diphenylnaphtho[1,2-c]furan-1(3H)-one

  • Molecular FormulaC24H16O2
  • Average mass336.383 Da
  • Monoisotopic mass336.115021 Da
  • ChemSpider ID256391

More details:

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

3,3-Diphenylnaphtho[1,2-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
3,3-Diphenylnaphtho[1,2-c]furan-1(3H)-one [ACD/IUPAC Name]
3,3-Diphénylnaphto[1,2-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Naphtho[1,2-c]furan-1(3H)-one, 3,3-diphenyl- [ACD/Index Name]
3,3-DIPHENYL-1H,3H-NAPHTHO[1,2-C]FURAN-1-ONE
3,3-DIPHENYLNAPHTHO[1,2-C]FURAN-1-ONE
5656-99-5 [RN]
56980-11-1 [RN]

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

NSC154694 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 227.0±27.5 °C
Index of Refraction: 1.691
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8415.24
ACD/KOC (pH 5.5): 22446.72
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8415.24
ACD/KOC (pH 7.4): 22446.72
Polar Surface Area: 26 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 267.0±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-008 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):  0.2739
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -6.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2542
   Biowin6 (MITI Non-Linear Model):   0.0818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4168
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 11.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3588 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.327E+006
      Log Koc:  6.123 

 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 = 3.300 (BCF = 1995)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+005  hours   (5531 days)
    Half-Life from Model Lake : 1.448E+006  hours   (6.034E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.15            8.46         1000       
   Water     9               900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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