ChemSpider 2D Image | tropone | C7H6O

tropone

  • Molecular FormulaC7H6O
  • Average mass106.122 Da
  • Monoisotopic mass106.041862 Da
  • ChemSpider ID10419

More details:

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

2,4,6-Cycloheptatrien-1-on [German] [ACD/IUPAC Name]
2,4,6-Cycloheptatrien-1-one [ACD/Index Name] [ACD/IUPAC Name]
2,4,6-Cycloheptatrién-1-one [French] [ACD/IUPAC Name]
2,4,6-Cycloheptatrienone
208-725-6 [EINECS]
539-80-0 [RN]
CO48X7SUFH
cyclohepta-2,4,6-trien-1-one
cyclohepta-2,4,6-trienone
MFCD00014331 [MDL number]
More...

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

252832_ALDRICH [DBID]
93553_FLUKA [DBID]
ZINC02034873 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 218.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 85.6±13.1 °C
Index of Refraction: 1.533
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 67.34
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 67.34
Polar Surface Area: 17 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 100.6±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) =  1.26
    Log Kow (Exper. database match) =  0.26
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.98  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.717e+004
       log Kow used: 0.26 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1576.8 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 :   8.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (exp database)
  Log Kaw used:  -3.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7039
   Biowin2 (Non-Linear Model)     :   0.7405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9422  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5513
   Biowin6 (MITI Non-Linear Model):   0.6146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0031
 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):  119 Pa (0.895 mm Hg)
  Log Koa (Koawin est  ): 3.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-008 
       Octanol/air (Koa) model:  1.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.08E-007 
       Mackay model           :  2.01E-006 
       Octanol/air (Koa) model:  1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8330 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.476 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 1.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.94
      Log Koc:  1.446 

 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: 0.26 (expkow database)

 Volatilization from Water:
    Henry LC:  8.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       70.3  hours   (2.929 days)
    Half-Life from Model Lake :      853.3  hours   (35.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.69            4.21         1000       
   Water     47.8            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 323 hr

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