ChemSpider 2D Image | 1,2-indandione | C9H6O2


  • Molecular FormulaC9H6O2
  • Average mass146.143 Da
  • Monoisotopic mass146.036774 Da
  • ChemSpider ID109958

More details:

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

1H-Inden-1,2(3H)-dion [German] [ACD/IUPAC Name]
1H-Indene-1,2(3H)-dione [ACD/Index Name] [ACD/IUPAC Name]
1H-Indène-1,2(3H)-dione [French] [ACD/IUPAC Name]
1,2-Dione-Based Compound, 9
16214-27-0 [RN]
210-109-7 [EINECS]

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

AI3-25041 [DBID]
NSC62555 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 273.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 106.4±7.4 °C
Index of Refraction: 1.610
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.61
ACD/KOC (pH 5.5): 104.00
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.61
ACD/KOC (pH 7.4): 104.00
Polar Surface Area: 34 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 111.5±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00172  (Modified Grain method)
    Subcooled liquid VP: 0.00487 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):  9923
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  904.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -6.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7326
   Biowin2 (Non-Linear Model)     :   0.8191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8014  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2545
   Biowin6 (MITI Non-Linear Model):   0.2079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3326
 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):  0.649 Pa (0.00487 mm Hg)
  Log Koa (Koawin est  ): 7.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E-006 
       Octanol/air (Koa) model:  4.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.000369 
       Octanol/air (Koa) model:  0.000377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8650 E-12 cm3/molecule-sec
      Half-Life =     2.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.84
      Log Koc:  1.035 

 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 = 0.112 (BCF = 1.293)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.95E+004  hours   (2062 days)
    Half-Life from Model Lake : 5.401E+005  hours   (2.25E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.297           52.8         1000       
   Water     34.8            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 585 hr


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