ChemSpider 2D Image | 2-Hydroxy-2-cyclopenten-1-one | C5H6O2

2-Hydroxy-2-cyclopenten-1-one

  • Molecular FormulaC5H6O2
  • Average mass98.100 Da
  • Monoisotopic mass98.036781 Da
  • ChemSpider ID74607

More details:

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

10493-98-8 [RN]
234-020-8 [EINECS]
2-Cyclopenten-1-one, 2-hydroxy- [ACD/Index Name]
2-Hydroxy-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
2-Hydroxy-2-cyclopenten-1-one [ACD/IUPAC Name]
2-Hydroxy-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
2-Hydroxycyclopent-2-en-1-one
(4R)-(+)-Hydroxy-2-cyclopenten-1-one
(4R)-hydroxy-2-cyclopenten-1-one
[10493-98-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • 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, version: 14.00

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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