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ChemSpider 2D Image | Tropolone | C7H6O2

Tropolone

  • Molecular FormulaC7H6O2
  • Average mass122.121 Da
  • Monoisotopic mass122.036781 Da
  • ChemSpider ID10333

More details:



Featured data source



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

2,4,6-Cycloheptatrien-1-one, 2-hydroxy- [ACD/Index Name]
208-577-2 [EINECS]
2-Hydroxy-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]
2-Hydroxy-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
2-Hydroxy-2,4,6-cycloheptatrién-1-one [French] [ACD/IUPAC Name]
2-Hydroxy-2,4,6-cycloheptatrienone
2-hydroxycyclohepta-2,4,6-trien-1-one
533-75-5 [RN]
7L6DL16P1T
GU4075000
More...

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

93555_FLUKA [DBID]
AIDS228516 [DBID]
AIDS-228516 [DBID]
BRN 1904978 [DBID]
C15474 [DBID]
CCRIS 6609 [DBID]
NCI60_041986 [DBID]
NCIMech_000829 [DBID]
NSC 89303 [DBID]
NSC89303 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 290.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.4±6.0 kJ/mol
Flash Point: 122.0±18.0 °C
Index of Refraction: 1.603
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.17
ACD/KOC (pH 5.5): 60.26
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.25
Polar Surface Area: 37 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 95.6±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) =  0.38
    Log Kow (Exper. database match) =  0.53
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0006  (Modified Grain method)
    MP  (exp database):  50.8 deg C
    Subcooled liquid VP: 0.00104 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):  3.476e+004
       log Kow used: 0.53 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.09e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.005 mg/L
    Wat Sol (Exper. database match) =  40900.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (exp database)
  Log Kaw used:  -3.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.8743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7788  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6586
   Biowin6 (MITI Non-Linear Model):   0.7272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2093
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 3.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  1.88E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  1.51E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2378 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.881 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): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.397
      Log Koc:  0.145 

 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: 0.53 (expkow database)

 Volatilization from Water:
    Henry LC:  1.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      61.04  hours   (2.543 days)
    Half-Life from Model Lake :      758.5  hours   (31.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.561           3.31         1000       
   Water     47.2            360          1000       
   Soil      52.1            720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 321 hr




                    

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