2-Indanone C9H8O structure

Flashcard maker : Lily Taylor

C9H8O structure
Molecular Formula C9H8O
Average mass 132.159 Da
Density 1.1±0.1 g/cm3
Boiling Point 248.9±29.0 °C at 760 mmHg
Flash Point 100.0±0.0 °C
Molar Refractivity 38.6±0.3 cm3
Polarizability 15.3±0.5 10-24cm3
Surface Tension 44.9±3.0 dyne/cm
Molar Volume 115.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      57 °C TCI I0649
      52-56 °C Alfa Aesar
      59 °C Jean-Claude Bradley Open Melting Point Dataset 19226
      54 °C Jean-Claude Bradley Open Melting Point Dataset 2752
      52-56 °C Alfa Aesar A12574
      51-54 °C SynQuest 2717-1-85
      51-54 °C LabNetwork LN00007849
    • Experimental Boiling Point:

      218 °C (Decomposes) Alfa Aesar
      218 °C (Decomposes) Alfa Aesar A12574
      218 °C LabNetwork LN00007849
    • Experimental Flash Point:

      100 °C Alfa Aesar
      100 °C Alfa Aesar
      100 °F (37.7778 °C)
      Alfa Aesar A12574
      100 °C SynQuest 2717-1-85
      212 °C LabNetwork LN00007849
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      57 °C TCI
      57 °C TCI I0649
  • Miscellaneous
    • Appearance:

      yellow powder Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12574
      GHS07; GHS09 Novochemy
      H302+H312+H332 W&J PharmaChem, Inc.
      H332; H403 Novochemy
      Irritant/Keep Cold SynQuest 2717-1-85
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc.
      R52/53 Novochemy
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1218 (estimated with error: 57) NIST Spectra mainlib_235325, replib_158085, replib_109768

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

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


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