ChemSpider 2D Image | NK7535500 | C9H8O

NK7535500

  • Molecular FormulaC9H8O
  • Average mass132.159 Da
  • Monoisotopic mass132.057510 Da
  • ChemSpider ID11488

More details:

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

1,3-Dihydro-2H-inden-2-on [German] [ACD/IUPAC Name]
1,3-Dihydro-2H-inden-2-one [ACD/IUPAC Name]
1,3-Dihydro-2H-indén-2-one [French] [ACD/IUPAC Name]
1H-Inden-2(3H)-one
210-410-3 [EINECS]
2H-Inden-2-one, 1,3-dihydro- [ACD/Index Name]
2-Indanone
615-13-4 [RN]
636550 [Beilstein]
indan-2-one
More...

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

0I79N673DE [DBID]
MFCD00003792 [DBID]
146692_ALDRICH [DBID]
56885_FLUKA [DBID]
AI3-39163 [DBID]
bmse000514 [DBID]
BRN 0636550 [DBID]
c0402 [DBID]
C07727 [DBID]
CCRIS 4693 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 100.0±0.0 °C
Index of Refraction: 1.585
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.19
ACD/KOC (pH 5.5): 183.41
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.19
ACD/KOC (pH 7.4): 183.41
Polar Surface Area: 17 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 115.0±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.028  (Modified Grain method)
    MP  (exp database):  59 deg C
    Subcooled liquid VP: 0.0579 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):  5561
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2197.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.756E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -4.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8008
   Biowin2 (Non-Linear Model)     :   0.8621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3582
   Biowin6 (MITI Non-Linear Model):   0.4440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1811
 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):  7.72 Pa (0.0579 mm Hg)
  Log Koa (Koawin est  ): 5.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-007 
       Octanol/air (Koa) model:  1.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-005 
       Mackay model           :  3.11E-005 
       Octanol/air (Koa) model:  8.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7995 E-12 cm3/molecule-sec
      Half-Life =     1.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.21
      Log Koc:  1.960 

 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 = 0.391 (BCF = 2.459)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        459  hours   (19.13 days)
    Half-Life from Model Lake :       5104  hours   (212.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.79            37.8         1000       
   Water     42.1            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 680 hr

Click to predict properties on the Chemicalize site


Advertisement