ChemSpider 2D Image | 6-Phenyl-2H-pyran-2-one | C11H8O2

6-Phenyl-2H-pyran-2-one

  • Molecular FormulaC11H8O2
  • Average mass172.180 Da
  • Monoisotopic mass172.052429 Da
  • ChemSpider ID4335378

More details:

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

2128-90-7 [RN]
2H-Pyran-2-one, 6-phenyl- [ACD/Index Name]
6-Phenyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-Phenyl-2H-pyran-2-one [ACD/IUPAC Name]
6-Phényl-2H-pyran-2-one [French] [ACD/IUPAC Name]
6-phenyl-2-pyrone
6-PHENYLPYRAN-2-ONE
MFCD00228339

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

BCB02_000119 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 358.0±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 149.5±22.2 °C
Index of Refraction: 1.594
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.57
ACD/KOC (pH 5.5): 334.17
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.57
ACD/KOC (pH 7.4): 334.17
Polar Surface Area: 26 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 142.8±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000345  (Modified Grain method)
    Subcooled liquid VP: 0.000587 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):  3028
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -3.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9678
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9809  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8332  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6033
   Biowin6 (MITI Non-Linear Model):   0.6654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5284
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0783 Pa (0.000587 mm Hg)
  Log Koa (Koawin est  ): 4.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-005 
       Octanol/air (Koa) model:  1.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00138 
       Mackay model           :  0.00306 
       Octanol/air (Koa) model:  1.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3332 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.878 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  497.1
      Log Koc:  2.696 

 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 = 0.470 (BCF = 2.95)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      57.01  hours   (2.375 days)
    Half-Life from Model Lake :      731.9  hours   (30.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.247           1.61         1000       
   Water     38.6            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0926          3.24e+003    0          
     Persistence Time: 357 hr

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