UNII:CH15E393A2 C9H10O2 structure

Flashcard maker : Daniel Hardy

Molecular FormulaC9H10O2
Average mass150.174 Da
Density1.1±0.1 g/cm3
Boiling Point261.0±0.0 °C at 760 mmHg
Flash Point154.3±13.9 °C
Molar Refractivity42.0±0.3 cm3
Polarizability16.7±0.5 10-24cm3
Surface Tension43.3±3.0 dyne/cm
Molar Volume134.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -5 °C Alfa Aesar
      30-34 °C Alfa Aesar A17639
      32-34 °C Alfa Aesar A17639
      -5 °C Jean-Claude Bradley Open Melting Point Dataset 3037
      -5 °C Matrix Scientific
      -5 °C Alfa Aesar L00709
      -5 °C Matrix Scientific 075835
      -5 °C SynQuest 65064, 2721-1-Y6
    • Experimental Boiling Point:

      264-266 °C Alfa Aesar
      264-266 °C Matrix Scientific
      264-266 °C Alfa Aesar A17639, L00709
      264-266 °C Matrix Scientific 075835
      260-266 °C SynQuest 65064, 2721-1-Y6
      260-262 °C LabNetwork LN00173873
    • Experimental Optical Rotation:

      -73 Alfa Aesar A17639
    • Experimental LogP:

      1.852 Vitas-M STL164373
    • Experimental Flash Point:

      148 °C Alfa Aesar
      148 °C Alfa Aesar A17639,
      148 °F (64.4444 °C)
      Alfa Aesar L00709
      110 °C SynQuest 65064, 2721-1-Y6
      148 °C LabNetwork LN00173873
    • Experimental Gravity:

      20 g/mL Merck Millipore 3477
      20 g/l Merck Millipore 3477, 820651
      1.1 g/mL Alfa Aesar A17639, L00709
      1.1 g/mL Matrix Scientific 075835
      1.1 g/mL SynQuest 2721-1-Y6
      1.1 g/mL Fluorochem
      1.1 g/l Fluorochem 093725
    • Experimental Refraction Index:

      1.522 Alfa Aesar L00709
      1.523 Alfa Aesar A17639
      1.522 SynQuest 65064, 2721-1-Y6
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L00709, A17639
      36/37/38 Alfa Aesar A17639
      36/38 Alfa Aesar L00709
      Corrosive SynQuest 2721-1-Y6, 65064
      GHS07 Biosynth W-106031
      H315; H319; H335 Biosynth W-106031
      H315-H319 Alfa Aesar L00709
      IRRITANT Alfa Aesar L00709
      IRRITANT Matrix Scientific 075835
      Irritant SynQuest 2721-1-Y6
      P261; P305+P351+P338 Biosynth W-106031
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L00709
      Warning Alfa Aesar L00709
      Warning Biosynth W-106031
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17639
      WARNING: Irritates skin and eyes Alfa Aesar L00709
  • Gas Chromatography
    • Retention Index (Kovats):

      1285 (estimated with error: 51) NIST Spectra mainlib_136003, mainlib_135940, mainlib_231026, replib_71136, replib_135280
      1300 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 492375; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP (100-120 mesh); Data type: Kovats RI; Authors: Macek, J.; Smolkova-Keulemansova, E., Correlation of the chromatographic retention of some phenylacetic and phenylpropionic acid derivatives with molecular structure, J. Chromatogr., 333, 1985, 309-317., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 492375; Active phase: OV-101; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 261.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 154.3±13.9 °C
Index of Refraction: 1.539
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.69
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 134.1±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) = 1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 273.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00704 (Modified Grain method)
 BP (exp database): 261 deg C
 Subcooled liquid VP: 0.0151 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): 4987
 log Kow used: 1.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3447.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.87E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.790E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.85 (KowWin est)
 Log Kaw used: -5.620 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.470
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9315
 Biowin2 (Non-Linear Model) : 0.9801
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1791 (weeks )
 Biowin4 (Primary Survey Model) : 3.9530 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4783
 Biowin6 (MITI Non-Linear Model): 0.5516
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6030
 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): 2.01 Pa (0.0151 mm Hg)
 Log Koa (Koawin est ): 7.470
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.49E-006 
 Octanol/air (Koa) model: 7.24E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.38E-005 
 Mackay model : 0.000119 
 Octanol/air (Koa) model: 0.000579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7682 E-12 cm3/molecule-sec
 Half-Life = 1.580 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.964 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 44.19
 Log Koc: 1.645 

 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: 1.85 (estimated)

 Volatilization from Water:
 Henry LC: 5.87E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.222E+004 hours (509.3 days)
 Half-Life from Model Lake : 1.335E+005 hours (5561 days)

 Removal In Wastewater Treatment:
 Total removal: 2.13 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.03 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 0.817 37.9 1000 
 Water 27 360 1000 
 Soil 72.1 720 1000 
 Sediment 0.0822 3.24e+003 0 
 Persistence Time: 583 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 273.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00704 (Modified Grain method)
 BP (exp database): 261 deg C
 Subcooled liquid VP: 0.0151 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): 4987
 log Kow used: 1.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3447.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.87E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.790E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.85 (KowWin est)
 Log Kaw used: -5.620 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.470
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9315
 Biowin2 (Non-Linear Model) : 0.9801
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1791 (weeks )
 Biowin4 (Primary Survey Model) : 3.9530 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4783
 Biowin6 (MITI Non-Linear Model): 0.5516
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6030
 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): 2.01 Pa (0.0151 mm Hg)
 Log Koa (Koawin est ): 7.470
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.49E-006 
 Octanol/air (Koa) model: 7.24E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.38E-005 
 Mackay model : 0.000119 
 Octanol/air (Koa) model: 0.000579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7682 E-12 cm3/molecule-sec
 Half-Life = 1.580 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.964 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 44.19
 Log Koc: 1.645 

 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: 1.85 (estimated)

 Volatilization from Water:
 Henry LC: 5.87E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.222E+004 hours (509.3 days)
 Half-Life from Model Lake : 1.335E+005 hours (5561 days)

 Removal In Wastewater Treatment:
 Total removal: 2.13 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.03 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 0.817 37.9 1000 
 Water 27 360 1000 
 Soil 72.1 720 1000 
 Sediment 0.0822 3.24e+003 0 
 Persistence Time: 583 hr




 

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