2-Hydroxy-2-cyclopenten-1-one C5H6O2 structure

C5H6O2 structure
Molecular Formula C5H6O2
Average mass 98.100 Da
Density 1.3±0.1 g/cm3
Boiling Point 244.8±40.0 °C at 760 mmHg
Flash Point 100.5±19.9 °C
Molar Refractivity 24.4±0.3 cm3
Polarizability 9.7±0.5 10-24cm3
Surface Tension 62.6±3.0 dyne/cm
Molar Volume 73.5±3.0 cm3
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      [NC-07379]
    • Safety:

      20/21/22 Novochemy
      [NC-07379]
      20/21/36/37/39 Novochemy
      [NC-07379]
      GHS07; GHS09 Novochemy
      [NC-07379]
      H332; H403 Novochemy
      [NC-07379]
      P305+P351+P338; P376; P270 Novochemy
      [NC-07379]
      R52/53 Novochemy
      [NC-07379]
      Warning Novochemy
      [NC-07379]
  • Gas Chromatography
    • Retention Index (Kovats):

      883 (estimated with error: 89) NIST Spectra mainlib_112926
    • Retention Index (Normal Alkane):

      905 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 10493988; Active phase: HP-1; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Antoniotti, S.; Alezra, N.; Fernandez, X.; Dunach, E., Catalytic epoxide oxidation: a novel access to flavouring and odorant .alpha.-diketones, Flavour Fragr. J., 19, 2004, 373-381.) NIST Spectra nist ri
      926 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 9 min; Start time: 1 min; CAS no: 10493988; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production – influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      925.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 10493988; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1769 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 10493988; Active phase: Innowax; Data type: Normal alkane RI; Authors: Antoniotti, S.; Alezra, N.; Fernandez, X.; Dunach, E., Catalytic epoxide oxidation: a novel access to flavouring and odorant .alpha.-diketones, Flavour Fragr. J., 19, 2004, 373-381.) NIST Spectra nist ri
      1757.9 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 50C(1.2min) =>16C/min =>150C => 66C/min => 240C (2.5min); CAS no: 10493988; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: LECO Corporation, Qualitative comparison of whisky samples using fast GC/TOFMS, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      919 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 10493988; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Mihara, S.; Nishimura, O., Retention indices of 2-hydroxy-2-cyclopenten-1-ones, J. Hi. Res. Chromatogr., 12, 1989, 763-764.) NIST Spectra nist ri
      1761 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 10493988; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 244.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.0±6.0 kJ/mol
Flash Point: 100.5±19.9 °C
Index of Refraction: 1.578
Molar Refractivity: 24.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.05
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.39
Polar Surface Area: 37 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 73.5±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) = 0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 224.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 23.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0162 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.76e+004
 log Kow used: 0.74 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 462.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.23E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.576E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.74 (KowWin est)
 Log Kaw used: -3.040 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.780
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8664
 Biowin2 (Non-Linear Model) : 0.9072
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1199 (weeks )
 Biowin4 (Primary Survey Model) : 3.8134 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7448
 Biowin6 (MITI Non-Linear Model): 0.8842
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2634
 Ready Biodegradability Prediction: YES

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 Pa (0.015 mm Hg)
 Log Koa (Koawin est ): 3.780
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.5E-006 
 Octanol/air (Koa) model: 1.48E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.42E-005 
 Mackay model : 0.00012 
 Octanol/air (Koa) model: 1.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 81.2327 E-12 cm3/molecule-sec
 Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.580 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 8.71E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: 0.74 (estimated)

 Volatilization from Water:
 Henry LC: 2.23E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 27.01 hours (1.126 days)
 Half-Life from Model Lake : 377.8 hours (15.74 days)

 Removal In Wastewater Treatment:
 Total removal: 3.07 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 1.22 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.539 2.8 1000 
 Water 46.7 360 1000 
 Soil 52.7 720 1000 
 Sediment 0.0898 3.24e+003 0 
 Persistence Time: 306 hr




 

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