ChemSpider 2D Image | 3-Anthracen-9-ylmethylene-5-p-tolyl-3H-furan-2-one | C26H18O2

3-Anthracen-9-ylmethylene-5-p-tolyl-3H-furan-2-one

  • Molecular FormulaC26H18O2
  • Average mass362.420 Da
  • Monoisotopic mass362.130676 Da
  • ChemSpider ID4687048

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(9-Anthrylmethylen)-5-(4-methylphenyl)-2(3H)-furanon [German] [ACD/IUPAC Name]
(3E)-3-(9-Anthrylmethylene)-5-(4-methylphenyl)-2(3H)-furanone [ACD/IUPAC Name]
(3E)-3-(9-Anthrylméthylène)-5-(4-méthylphényl)-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, 3-(9-anthracenylmethylene)-5-(4-methylphenyl)-, (3E)- [ACD/Index Name]
3-Anthracen-9-ylmethylene-5-p-tolyl-3H-furan-2-one
(3E)-3-(ANTHRACEN-9-YLMETHYLIDENE)-5-(4-METHYLPHENYL)FURAN-2-ONE

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

BAS 00849164 [DBID]
ZINC04852844 [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: 640.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 267.8±28.9 °C
Index of Refraction: 1.747
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.54
ACD/BCF (pH 5.5): 54904.42
ACD/KOC (pH 5.5): 85939.47
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 7.4): 54904.42
ACD/KOC (pH 7.4): 85939.47
Polar Surface Area: 26 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 284.0±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-012  (Modified Grain method)
    Subcooled liquid VP: 7.81E-010 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):  0.002123
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.109E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -6.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8039
   Biowin2 (Non-Linear Model)     :   0.9254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1383
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7515
 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):  1.04E-007 Pa (7.81E-010 mm Hg)
  Log Koa (Koawin est  ): 12.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.8 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5279 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.908E+006
      Log Koc:  6.592 

 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 = 4.061 (BCF = 1.15e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+005  hours   (7156 days)
    Half-Life from Model Lake : 1.874E+006  hours   (7.807E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.00381         0.21         1000       
   Water     3.43            900          1000       
   Soil      33.3            1.8e+003     1000       
   Sediment  63.3            8.1e+003     0          
     Persistence Time: 2.62e+003 hr

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