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Search term: MF = 'C_{27}H_{20}O_{2}'
ChemSpider 2D Image | 3-(9-Anthrylmethylene)-5-(2,5-dimethylphenyl)-2(3H)-furanone | C27H20O2

3-(9-Anthrylmethylene)-5-(2,5-dimethylphenyl)-2(3H)-furanone

  • Molecular FormulaC27H20O2
  • Average mass376.447 Da
  • Monoisotopic mass376.146332 Da
  • ChemSpider ID4239448

More details:

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

2(3H)-Furanone, 3-(9-anthracenylmethylene)-5-(2,5-dimethylphenyl)- [ACD/Index Name]
3-(9-Anthrylmethylen)-5-(2,5-dimethylphenyl)-2(3H)-furanon [German] [ACD/IUPAC Name]
3-(9-Anthrylmethylene)-5-(2,5-dimethylphenyl)-2(3H)-furanone [ACD/IUPAC Name]
3-(9-Anthrylméthylène)-5-(2,5-diméthylphényl)-2(3H)-furanone [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 270.0±28.9 °C
Index of Refraction: 1.733
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 81718.72
ACD/KOC (pH 5.5): 114240.30
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 81718.72
ACD/KOC (pH 7.4): 114240.30
Polar Surface Area: 26 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 300.3±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-012  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  0.0005941
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9071e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -6.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8518
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1298
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0278
 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):  5.23E-008 Pa (3.92E-010 mm Hg)
  Log Koa (Koawin est  ): 13.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.4 
       Octanol/air (Koa) model:  4.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7448 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.46E+006
      Log Koc:  6.810 

 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 = 4.482 (BCF = 3.034e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+005  hours   (6611 days)
    Half-Life from Model Lake : 1.731E+006  hours   (7.212E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.00339         0.21         1000       
   Water     2.36            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 2.94e+003 hr

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