ChemSpider 2D Image | Phenyloxonium | C6H7O

Phenyloxonium

  • Molecular FormulaC6H7O
  • Average mass95.119 Da
  • Monoisotopic mass95.049141 Da
  • ChemSpider ID4326020

  • Charge - Charge

More details:

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

Oxonium, phenyl- [ACD/Index Name]
Phenyloxonium [ACD/IUPAC Name]
Phenyloxonium [German] [ACD/IUPAC Name]
Phényloxonium [French] [ACD/IUPAC Name]
4-oxocyclohexa-2,5-dienylium
6-oxocyclohexa-2,4-dienylium
phenoxenium
phenyloxidanylium [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.156e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1019.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.345E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4702
   Biowin6 (MITI Non-Linear Model):   0.5939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  3.91E+003 Pa (29.3 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.77E-008 
       Mackay model           :  6.14E-008 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9498 E-12 cm3/molecule-sec
      Half-Life =     5.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 0.219 (BCF = 1.654)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000335 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      2.702  hours
    Half-Life from Model Lake :      111.3  hours   (4.636 days)

 Removal In Wastewater Treatment:
    Total removal:              15.00  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:               13.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.6            132          1000       
   Water     42.8            360          1000       
   Soil      35.5            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 204 hr

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