ChemSpider 2D Image | 4-Hydroxy-1-indanone | C9H8O2

4-Hydroxy-1-indanone

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID513365

More details:






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

1H-Inden-1-one, 2,3-dihydro-4-hydroxy- [ACD/Index Name]
2,3-dihydro-4-hydroxyinden-1-one
40731-98-4 [RN]
4-Hydroxy-1-indanon [German] [ACD/IUPAC Name]
4-Hydroxy-1-indanone [ACD/IUPAC Name]
4-Hydroxy-1-indanone [French] [ACD/IUPAC Name]
4-Hydroxy-2,3-dihydro-1H-inden-1-on
4-hydroxy-2,3-dihydro-1H-inden-1-one
4-hydroxyindan-1-one
MFCD00143330 [MDL number]
More...

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

389234_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 307.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 130.1±17.4 °C
Index of Refraction: 1.631
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.88
ACD/KOC (pH 5.5): 263.07
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.63
ACD/KOC (pH 7.4): 259.19
Polar Surface Area: 37 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 113.5±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000454  (Modified Grain method)
    Subcooled liquid VP: 0.0015 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):  1.195e+004
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-010  atm-m3/mole
   Group Method:   1.81E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.406E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -7.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8543
   Biowin2 (Non-Linear Model)     :   0.8741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8308  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.5106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0032
 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):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 9.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  0.000515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.0396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1370 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.9
      Log Koc:  2.187 

 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 = -0.286 (BCF = 0.5174)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.937E+006  hours   (1.641E+005 days)
    Half-Life from Model Lake : 4.295E+007  hours   (1.79E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0037          12.7         1000       
   Water     27.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 665 hr




                    

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