ChemSpider 2D Image | 3-Phenyl-3-(8-quinolinyloxy)-2-benzofuran-1(3H)-one | C23H15NO3

3-Phenyl-3-(8-quinolinyloxy)-2-benzofuran-1(3H)-one

  • Molecular FormulaC23H15NO3
  • Average mass353.370 Da
  • Monoisotopic mass353.105194 Da
  • ChemSpider ID2556909

More details:

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

1(3H)-Isobenzofuranone, 3-phenyl-3-(8-quinolinyloxy)- [ACD/Index Name]
3-(8-Chinolinyloxy)-3-phenyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-Phényl-3-(8-quinoléinyloxy)-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-Phenyl-3-(8-quinolinyloxy)-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-phenyl-3-(quinolin-8-yloxy)-2-benzofuran-1(3H)-one
3-PHENYL-3-(QUINOLIN-8-YLOXY)-2-BENZOFURAN-1-ONE
3-PHENYL-3-QUINOLIN-8-YLOXY-2-BENZOFURAN-1-ONE

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

ChemDiv3_001916 [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: 587.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 308.9±30.1 °C
Index of Refraction: 1.696
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 752.69
ACD/KOC (pH 5.5): 3985.03
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 754.21
ACD/KOC (pH 7.4): 3993.08
Polar Surface Area: 48 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 265.5±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-011  (Modified Grain method)
    Subcooled liquid VP: 4.43E-009 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):  0.02959
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.714E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -10.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8296
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3907
   Biowin6 (MITI Non-Linear Model):   0.1537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3615
 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):  5.91E-007 Pa (4.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08 
       Octanol/air (Koa) model:  1.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1434 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.387E+005
      Log Koc:  5.731 

 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 = 4.079 (BCF = 1.2e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.938E+009  hours   (8.074E+007 days)
    Half-Life from Model Lake : 2.114E+010  hours   (8.808E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.000637        1.89         1000       
   Water     2.71            900          1000       
   Soil      45.5            1.8e+003     1000       
   Sediment  51.8            8.1e+003     0          
     Persistence Time: 3.57e+003 hr

Click to predict properties on the Chemicalize site


Advertisement