ChemSpider 2D Image | 1,3-Dioxo-2-indanecarbonitrile | C10H5NO2

1,3-Dioxo-2-indanecarbonitrile

  • Molecular FormulaC10H5NO2
  • Average mass171.152 Da
  • Monoisotopic mass171.032028 Da
  • ChemSpider ID259821

More details:

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

1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile
1,3-Dioxo-2-indancarbonitril [German] [ACD/IUPAC Name]
1,3-Dioxo-2-indanecarbonitrile [ACD/IUPAC Name]
1,3-Dioxo-2-indanecarbonitrile [French] [ACD/IUPAC Name]
1,3-dioxo-2-indanecarbonitrile|2-CYANO-1,3-INDANEDIONE
1,3-Dioxoindane-2-carbonitrile
1H-Indene-2-carbonitrile, 2,3-dihydro-1,3-dioxo- [ACD/Index Name]
42382-92-3 [RN]
MFCD00021228 [MDL number]
0FN
More...

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

AB-337/13036200 [DBID]
Maybridge1_004169 [DBID]
NSC163143 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 418.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 207.0±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 43.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): -1.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 125.3±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000156 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):  4.616e+004
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1768e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -9.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9867
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5554
   Biowin6 (MITI Non-Linear Model):   0.4592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2900
 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):  0.0208 Pa (0.000156 mm Hg)
  Log Koa (Koawin est  ): 9.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  0.00165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00518 
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8819 E-12 cm3/molecule-sec
      Half-Life =    12.128 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00829 (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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+008  hours   (1.297E+007 days)
    Half-Life from Model Lake : 3.397E+009  hours   (1.415E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.45e-005       291          1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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