ChemSpider 2D Image | 2-Hydroxy-6-methoxy-2,4,6-cycloheptatrien-1-one | C8H8O3

2-Hydroxy-6-methoxy-2,4,6-cycloheptatrien-1-one

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID43330

More details:






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

2,4,6-Cycloheptatrien-1-one, 2-hydroxy-6-methoxy- [ACD/Index Name]
2-Hydroxy-6-methoxy-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]
2-Hydroxy-6-methoxy-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
2-Hydroxy-6-méthoxy-2,4,6-cycloheptatrién-1-one [French] [ACD/IUPAC Name]
3-Methoxytropolone
4-08-00-01741 [Beilstein]
408338-38-5 [RN]
65425-62-9 [RN]
65425-63-0 [RN]
Antibiotic XK-100
More...

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

BRN 3242903 [DBID]
XK-100 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 341.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.8±6.0 kJ/mol
Flash Point: 145.9±21.4 °C
Index of Refraction: 1.559
Molar Refractivity: 39.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.67
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.47
Polar Surface Area: 47 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 123.0±5.0 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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  1.432e+005
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1029.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.669E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -4.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4933
   Biowin2 (Non-Linear Model)     :   0.1283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9918  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5650
   Biowin6 (MITI Non-Linear Model):   0.4993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0540
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 4.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  2.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  2.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3048 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.280 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.225000 E-17 cm3/molecule-sec
      Half-Life =     0.271 Days (at 7E11 mol/cm3)
      Half-Life =      6.510 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00868 (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: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      723.4  hours   (30.14 days)
    Half-Life from Model Lake :       7996  hours   (333.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.278           1.84         1000       
   Water     48.3            360          1000       
   Soil      51.3            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 335 hr




                    

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