ChemSpider 2D Image | 1H-Inden-1-one | C9H6O

1H-Inden-1-one

  • Molecular FormulaC9H6O
  • Average mass130.143 Da
  • Monoisotopic mass130.041870 Da
  • ChemSpider ID9990041

More details:






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

1H-Inden-1-on [German] [ACD/IUPAC Name]
1H-Inden-1-one [ACD/Index Name] [ACD/IUPAC Name]
1H-Indén-1-one [French] [ACD/IUPAC Name]
480-90-0 [RN]
67528-26-1 [RN]
[480-90-0] [RN]
1ON
1-Oxo-1H-indene
2,3-dihydro-1H-inden-1-one
2H-indene 1-one
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 254.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 105.3±17.6 °C
    Index of Refraction: 1.622
    Molar Refractivity: 38.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.15
    ACD/KOC (pH 5.5): 288.01
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.15
    ACD/KOC (pH 7.4): 288.01
    Polar Surface Area: 17 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 108.3±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) =  2.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  237.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  36.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0404  (Modified Grain method)
        Subcooled liquid VP: 0.0513 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):  1189
           log Kow used: 2.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  202.98 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.05E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.819E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.21  (KowWin est)
      Log Kaw used:  -4.367  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.577
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6924
       Biowin2 (Non-Linear Model)     :   0.6699
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8891  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6377  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4879
       Biowin6 (MITI Non-Linear Model):   0.5348
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0846
     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):  6.84 Pa (0.0513 mm Hg)
      Log Koa (Koawin est  ): 6.577
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.39E-007 
           Octanol/air (Koa) model:  9.27E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.58E-005 
           Mackay model           :  3.51E-005 
           Octanol/air (Koa) model:  7.41E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.9511 E-12 cm3/molecule-sec
          Half-Life =     0.826 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     9.911 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 2.55E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  93.11
          Log Koc:  1.969 
    
     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 = 0.162 (BCF = 1.452)
           log Kow used: 2.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      637.3  hours   (26.55 days)
        Half-Life from Model Lake :       7048  hours   (293.7 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.55  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.39  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       0.779           7.89         1000       
       Water     29.4            360          1000       
       Soil      69.7            720          1000       
       Sediment  0.133           3.24e+003    0          
         Persistence Time: 436 hr
    
    
    
    
                        

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