ChemSpider 2D Image | Cyclohexan-1,2-dion | C6H8O2

Cyclohexan-1,2-dion

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID12465

More details:



Featured data source



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

1,2-Cyclohexadione
1,2-Cyclohexandion [German] [ACD/IUPAC Name]
1,2-Cyclohexanedione [ACD/Index Name] [ACD/IUPAC Name]
1,2-Cyclohexanedione [French] [ACD/Index Name] [ACD/IUPAC Name]
212-155-3 [EINECS]
765-87-7 [RN]
Cyclohexan-1,2-dion
Cyclohexan-1,2-dione
Cyclohexane-1,2-dione
L6VVTJ [WLN]
More...

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

AI3-25042 [DBID]
AIDS132768 [DBID]
AIDS-132768 [DBID]
BRN 0507419 [DBID]
C06105 [DBID]
C101400_ALDRICH [DBID]
CCRIS 6296 [DBID]
CHEBI:4008 [DBID]
NSC 32950 [DBID]
NSC32950 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 194.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 66.9±4.4 °C
Index of Refraction: 1.474
Molar Refractivity: 27.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.51
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.51
Polar Surface Area: 34 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 99.4±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.461  (Modified Grain method)
    MP  (exp database):  40 deg C
    BP  (exp database):  194 deg C
    Subcooled liquid VP: 0.63 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):  2.679e+005
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25981 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.539E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -5.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.8048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9514  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4575
   Biowin6 (MITI Non-Linear Model):   0.5584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  84 Pa (0.63 mm Hg)
  Log Koa (Koawin est  ): 4.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-008 
       Octanol/air (Koa) model:  1.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.86E-006 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6840 E-12 cm3/molecule-sec
      Half-Life =     1.001 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.764
      Log Koc:  0.246 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4053  hours   (168.9 days)
    Half-Life from Model Lake : 4.431E+004  hours   (1846 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            24           1000       
   Water     43.9            360          1000       
   Soil      54.5            720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 415 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form