ChemSpider 2D Image | 2-hydroxy-2-phenyl-ethanone | C8H7O2

2-hydroxy-2-phenyl-ethanone

  • Molecular FormulaC8H7O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID11516695

More details:






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

Density:
Boiling Point: 237.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 96.8±16.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.97
ACD/KOC (pH 5.5): 93.36
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.97
ACD/KOC (pH 7.4): 93.36
Polar Surface Area: 37 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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00235  (Modified Grain method)
    Subcooled liquid VP: 0.00249 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):  2.791e+005
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3005e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -4.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2542
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9823  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9110
   Biowin6 (MITI Non-Linear Model):   0.9611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8655
 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):  0.332 Pa (0.00249 mm Hg)
  Log Koa (Koawin est  ): 4.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-006 
       Octanol/air (Koa) model:  7.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000326 
       Mackay model           :  0.000722 
       Octanol/air (Koa) model:  5.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6184 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000524 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      801.1  hours   (33.38 days)
    Half-Life from Model Lake :       8838  hours   (368.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            8.38         1000       
   Water     47.3            360          1000       
   Soil      51.5            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 346 hr




                    

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