ChemSpider 2D Image | 4H-chromen-3-one | C9H7O2

4H-chromen-3-one

  • Molecular FormulaC9H7O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID11257132

More details:






Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 281.5±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 136.1±17.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.83
ACD/KOC (pH 5.5): 122.97
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 122.97
Polar Surface Area: 26 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00914  (Modified Grain method)
    Subcooled liquid VP: 0.0169 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):  4463
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3886.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.992E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -4.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8704
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5812
   Biowin6 (MITI Non-Linear Model):   0.7305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0013
 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):  2.25 Pa (0.0169 mm Hg)
  Log Koa (Koawin est  ): 6.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  3.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-005 
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  2.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1723 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.27
      Log Koc:  1.583 

 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 = 0.417 (BCF = 2.61)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1283  hours   (53.46 days)
    Half-Life from Model Lake :  1.41E+004  hours   (587.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.546           8.23         1000       
   Water     42              900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 676 hr




                    

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