ChemSpider 2D Image | (3-Methyl-7-oxo-1,3,5-cycloheptatrien-1-yl)oxonium | C8H9O2

(3-Methyl-7-oxo-1,3,5-cycloheptatrien-1-yl)oxonium

  • Molecular FormulaC8H9O2
  • Average mass137.155 Da
  • Monoisotopic mass137.059708 Da
  • ChemSpider ID2667001

  • Charge - Charge

More details:

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

(3-Methyl-7-oxo-1,3,5-cycloheptatrien-1-yl)oxonium [German] [ACD/IUPAC Name]
(3-Methyl-7-oxo-1,3,5-cycloheptatrien-1-yl)oxonium [ACD/IUPAC Name]
(3-Méthyl-7-oxo-1,3,5-cycloheptatrién-1-yl)oxonium [French] [ACD/IUPAC Name]
Oxonium, (3-methyl-7-oxo-1,3,5-cycloheptatrien-1-yl)- [ACD/Index 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: 2
#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: 17 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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.408  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.186e+004
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  972.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.209E-006 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)         :   0.6891
   Biowin2 (Non-Linear Model)     :   0.6475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4470
   Biowin6 (MITI Non-Linear Model):   0.3853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0705
 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):  50.1 Pa (0.376 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-006 
       Mackay model           :  4.79E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0740 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.355000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.047 Min
   Fraction sorbed to airborne particulates (phi): 3.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.82
      Log Koc:  1.874 

 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 = 0.076 (BCF = 1.191)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      111.6  hours   (4.652 days)
    Half-Life from Model Lake :       1316  hours   (54.84 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0604          0.378        1000       
   Water     44.4            360          1000       
   Soil      55.4            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 340 hr

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