ChemSpider 2D Image | 2,3-Dihydroxy-2,4,6-cycloheptatrien-1-one | C7H6O3

2,3-Dihydroxy-2,4,6-cycloheptatrien-1-one

  • Molecular FormulaC7H6O3
  • Average mass138.121 Da
  • Monoisotopic mass138.031693 Da
  • ChemSpider ID33872

More details:

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

2,3-Dihydroxy-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]
2,3-Dihydroxy-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
2,3-Dihydroxy-2,4,6-cycloheptatrién-1-one [French] [ACD/IUPAC Name]
2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy- [ACD/Index Name]
2,4,6-cycloheptatrien-1-one, 2,7-dihydroxy-
2,7-Dihydroxycyclohepta-2,4,6-trien-1-one
34777-04-3 [RN]
2,3-dihydroxycyclohepta-2,4,6-trien-1-one
2,7-Dihydroxy-2,4,6-cycloheptatrien-1-one
287489-91-2 [RN]
More...

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

BRN 3236699 [DBID]
ZINC03851560 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 272.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.3±6.0 kJ/mol
Flash Point: 133.0±23.8 °C
Index of Refraction: 1.685
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 85.5±3.0 dyne/cm
Molar Volume: 90.5±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
    Subcooled liquid VP: 8.63E-006 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):  1.046e+005
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.06 mg/L

 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 :   3.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.249E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -3.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0061
   Biowin2 (Non-Linear Model)     :   0.9443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7660
   Biowin6 (MITI Non-Linear Model):   0.8167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4156
 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):  0.00115 Pa (8.63E-006 mm Hg)
  Log Koa (Koawin est  ): 3.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  1.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0861 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  1.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.2180 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 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): 0.129 (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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        221  hours   (9.21 days)
    Half-Life from Model Lake :       2510  hours   (104.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.408           2.66         1000       
   Water     48.1            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 333 hr

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